<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271462</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-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="-1.83344"
                        y3="-1.14286"
                        z3="1.38922"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.54767"
                        y3="1.4273"
                        z3="0.3630"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.57422"
                        y3="-2.14947"
                        z3="-0.7730"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.3429"
                        y3="0.0789"
                        z3="-0.52867"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.50049"
                        y3="1.32096"
                        z3="-0.8961"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.55476"
                        y3="1.66143"
                        z3="0.16333"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.47773"
                        y3="0.47172"
                        z3="0.45289"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.63407"
                        y3="-1.08787"
                        z3="-0.2063"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.68959"
                        y3="-0.78441"
                        z3="0.83579"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.17272"
                        y3="0.37132"
                        z3="0.73363"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.24211"
                        y3="-0.3217"
                        z3="-1.69734"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.17006"
                        y3="2.18885"
                        z3="-1.05814"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.99384"
                        y3="1.14279"
                        z3="-1.87328"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.06469"
                        y3="1.99852"
                        z3="1.09798"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.15716"
                        y3="2.52548"
                        z3="-0.18126"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.18513"
                        y3="0.72874"
                        z3="1.26532"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.10557"
                        y3="0.2574"
                        z3="-0.43605"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.21602"
                        y3="-0.6744"
                        z3="1.8313"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.37381"
                        y3="-1.65389"
                        z3="0.93406"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.57401"
                        y3="0.86294"
                        z3="1.53962"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.78367"
                        y3="0.53045"
                        z3="-2.12218"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.66109"
                        y3="-0.78712"
                        z3="-2.50627"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.98923"
                        y3="-1.07016"
                        z3="-1.39433"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <formula concise="C8H12Cl2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.99099999999993</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/C8H12Cl2O/c1-8(7(9)10)5-3-2-4-6(8)11/h7H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,6,9,5,8,10,4,1,2,3/E:(9,10)/CRV:6.3,11.1/rA:23ClClO1CCCCC3CCCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s4;s7s8;s1s2s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;/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-23052.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=000271462.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000271462</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">35 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">34.9688527 34.9688527 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">10 10 8 5 8 10 11 6 12 13 7 14 15 9 16 17 9 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.7774 1.7728 1.2049 1.5456 1.5555 1.5387 1.528 1.5329 1.1087 1.1091 1.5333 1.1079 1.1082 1.5315 1.1075 1.1092 1.514 1.1079 1.1108 1.1179 1.0954 1.0993 1.1001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">5 5 5 8 8 10 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 9 9 16 3 3 4 7 7 7 8 8 18 1 1 1 2 2 4 4 4 4 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">8 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 9 16 17 16 17 17 4 9 9 8 18 19 18 19 19 2 4 20 4 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">108.0177 109.6686 110.4852 108.1347 109.357 111.0939 112.9213 109.4991 108.8496 110.0668 109.7967 105.4281 111.8493 110.2686 109.3973 110.0618 109.6609 105.3988 111.9514 110.0568 109.8336 109.6115 109.461 105.736 122.1549 122.3414 115.4784 110.5533 111.295 110.3124 109.9002 109.4788 105.1613 107.2323 109.9486 107.9261 111.098 107.7065 112.7191 112.558 111.2692 111.5533 107.7737 107.4776 105.877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">8 8 8 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 8 8 8 11 11 11 5 5 5 8 8 8 10 10 10 4 4 4 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 3 3 3 4 4 4</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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">6 12 13 6 12 13 6 12 13 3 9 3 9 3 9 1 2 20 1 2 20 1 2 20 21 22 23 21 22 23 21 22 23 7 14 15 7 14 15 7 14 15 9 16 17 9 16 17 9 16 17 8 18 19 8 18 19 8 18 19 7 18 19 7 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-52.8418 -175.8615 69.361 64.7934 -58.2263 -173.0038 -172.4186 64.5617 -50.2158 -124.7332 53.4773 116.649 -65.1405 -4.4462 173.7642 -166.3839 75.0718 -45.9231 -48.8217 -167.3661 71.639 71.1893 -47.355 -168.3499 -47.7364 73.3553 -168.6497 -166.5016 -45.4099 72.585 74.2162 -164.6921 -46.6972 55.4448 -67.3786 177.1459 178.1484 55.3251 -60.1504 -66.2252 170.9515 55.4759 -54.2943 -176.4611 67.524 68.6465 -53.5203 -169.5351 -175.8436 61.9895 -54.0253 52.7757 -69.6571 174.0093 175.1966 52.7639 -63.5697 -69.2562 168.3111 51.9774 124.0374 -112.7177 2.311 -54.1694 69.0755 -175.8957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4851 NPrTT= 23270 LenC2= 4600 LenP2D= 15561.</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= 150 RedAO= T EigKep= 1.90D-03 NBF= 150</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 138</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="63">0.00121 0.00485 0.00511 0.00645 0.00733 0.01772 0.02393 0.03459 0.03907 0.04438 0.04674 0.04756 0.04781 0.05098 0.05468 0.05534 0.05682 0.05825 0.05936 0.07092 0.07618 0.08144 0.08164 0.08391 0.08714 0.08730 0.08954 0.10171 0.12001 0.12832 0.13283 0.15707 0.15841 0.16062 0.16124 0.17162 0.20137 0.22924 0.24259 0.25135 0.25297 0.26929 0.27428 0.28262 0.28395 0.28737 0.29228 0.30097 0.30958 0.31273 0.32430 0.32517 0.32694 0.32709 0.32790 0.32862 0.32884 0.32938 0.33049 0.33697 0.34062 0.34824 0.94013</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.28953317D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00124141 0.00000213 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000209 0.00000038 0.00000038</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="134">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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:double" dictRef="g:lastval" size="134">3.54903 3.56242 2.37069 2.97825 2.96559 2.91065 2.91181 2.92233 2.08961 2.09389 2.92094 2.09483 2.09096 2.94477 2.08963 2.09359 2.88446 2.09481 2.08446 2.07085 2.08490 2.08352 2.08276 1.84547 1.90867 1.92457 1.89387 1.92758 1.95990 1.99680 1.89117 1.86047 1.93703 1.90565 1.86695 1.94601 1.93030 1.90127 1.92011 1.91471 1.84883 1.94936 1.93147 1.90922 1.90800 1.89632 1.86732 2.11569 2.13183 2.03118 1.92064 1.90936 1.94249 1.91937 1.89159 1.87992 1.90111 1.94967 1.82853 1.96045 1.81575 1.99848 1.92726 1.91296 1.94138 1.90522 1.90145 1.87453 -0.92623 -3.09734 1.18188 1.10979 -1.06132 -3.06529 -3.01014 1.10193 -0.90204 -2.08957 0.95244 2.14761 -1.09357 -0.00764 3.03437 -3.02296 1.11796 -0.94814 -1.01784 3.12309 1.05699 1.11788 -1.02438 -3.09047 -1.00549 1.09402 -3.11886 -3.03883 -0.93932 1.13098 1.12785 -3.05583 -0.98552 0.97104 -1.17137 3.08663 3.11755 0.97514 -1.05004 -1.11187 3.02890 1.00372 -0.93551 -3.06557 1.16451 1.21272 -0.91734 -2.97044 -3.04326 1.10987 -0.94324 0.92645 -1.18411 3.02370 3.06995 0.95939 -1.11598 -1.18111 2.99151 0.91614 2.05910 -2.11954 -0.06868 -0.98191 1.12264 -3.10968</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="134">-0.00001 0.00000 0.00018 -0.00006 -0.00003 0.00007 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="134">-0.00005 0.00006 0.00006 0.00002 0.00014 0.00008 -0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00009 -0.00001 -0.00001 -0.00004 0.00005 0.00005 -0.00001 -0.00003 0.00005 0.00000 -0.00002 -0.00006 0.00004 0.00004 -0.00006 -0.00010 0.00008 -0.00004 0.00008 -0.00005 0.00007 -0.00010 0.00005 -0.00001 0.00004 -0.00002 0.00005 0.00004 -0.00010 -0.00005 0.00008 -0.00012 0.00002 0.00006 -0.00005 -0.00004 -0.00001 -0.00011 0.00006 0.00016 -0.00008 -0.00015 0.00011 -0.00003 0.00006 0.00010 -0.00007 -0.00003 -0.00010 -0.00002 0.00014 0.00008 0.00006 -0.00003 -0.00004 0.00005 -0.00003 -0.00005 0.00014 0.00005 0.00004 0.00026 -0.00015 0.00023 -0.00019 0.00022 -0.00019 -0.00055 -0.00032 -0.00045 -0.00056 -0.00033 -0.00046 -0.00062 -0.00039 -0.00052 -0.00198 -0.00207 -0.00204 -0.00192 -0.00200 -0.00198 -0.00189 -0.00197 -0.00195 0.00013 0.00005 0.00002 0.00015 0.00006 0.00003 0.00026 0.00018 0.00015 -0.00020 -0.00010 -0.00025 -0.00011 0.00000 -0.00016 -0.00003 0.00007 -0.00008 0.00010 0.00029 0.00013 0.00008 0.00028 0.00011 0.00010 0.00029 0.00013 -0.00036 -0.00051 -0.00035 0.00007 -0.00008 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="134">-0.00011 -0.00015 0.00014 -0.00030 -0.00004 0.00035 0.00008 -0.00004 0.00000 0.00001 -0.00005 -0.00005 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00007 -0.00005 0.00009 -0.00003 -0.00003 -0.00011 0.00024 -0.00023 0.00026 -0.00052 0.00020 0.00005 -0.00006 0.00002 0.00011 0.00003 -0.00010 0.00002 -0.00013 0.00001 0.00003 -0.00013 0.00009 0.00015 0.00000 0.00008 -0.00016 -0.00002 0.00006 0.00005 0.00003 0.00003 -0.00001 0.00028 -0.00003 0.00016 -0.00040 -0.00012 0.00010 0.00007 0.00025 -0.00010 0.00000 0.00004 -0.00026 -0.00012 -0.00010 0.00012 -0.00013 0.00018 0.00005 -0.00014 -0.00014 -0.00023 -0.00073 -0.00074 -0.00082 -0.00065 -0.00066 -0.00074 -0.00115 -0.00054 -0.00075 -0.00014 -0.00060 0.00002 0.00011 -0.00016 -0.00002 -0.00001 -0.00028 -0.00014 -0.00009 -0.00036 -0.00022 -0.00169 -0.00198 -0.00191 -0.00225 -0.00255 -0.00248 -0.00176 -0.00206 -0.00199 0.00038 0.00064 0.00043 0.00038 0.00063 0.00043 0.00036 0.00061 0.00041 -0.00015 -0.00017 -0.00018 -0.00032 -0.00035 -0.00036 -0.00016 -0.00019 -0.00020 -0.00027 0.00007 -0.00014 -0.00019 0.00015 -0.00006 -0.00011 0.00023 0.00003 0.00139 0.00128 0.00110 0.00077 0.00066 0.00048</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="134">-0.00016 -0.00009 0.00020 -0.00028 0.00010 0.00044 0.00005 -0.00008 -0.00003 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00006 0.00006 -0.00006 0.00005 0.00003 0.00001 -0.00011 0.00021 -0.00018 0.00026 -0.00053 0.00014 0.00009 -0.00003 -0.00004 0.00001 0.00010 -0.00014 0.00010 -0.00018 0.00008 -0.00007 -0.00008 0.00008 0.00020 -0.00002 0.00013 -0.00013 -0.00012 0.00001 0.00014 -0.00009 0.00005 0.00005 0.00023 -0.00007 0.00016 -0.00052 -0.00007 0.00025 0.00000 0.00010 0.00000 -0.00003 0.00010 -0.00016 -0.00019 -0.00012 0.00002 -0.00015 0.00032 0.00013 -0.00008 -0.00017 -0.00027 -0.00068 -0.00077 -0.00087 -0.00052 -0.00060 -0.00070 -0.00088 -0.00069 -0.00052 -0.00033 -0.00037 -0.00018 -0.00044 -0.00048 -0.00047 -0.00057 -0.00062 -0.00061 -0.00071 -0.00075 -0.00074 -0.00367 -0.00405 -0.00395 -0.00417 -0.00455 -0.00445 -0.00365 -0.00403 -0.00393 0.00051 0.00069 0.00045 0.00052 0.00070 0.00046 0.00062 0.00080 0.00056 -0.00035 -0.00027 -0.00044 -0.00043 -0.00035 -0.00052 -0.00020 -0.00012 -0.00028 -0.00018 0.00036 -0.00001 -0.00011 0.00043 0.00006 -0.00001 0.00053 0.00016 0.00103 0.00076 0.00074 0.00085 0.00058 0.00055</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="134">3.54887 3.56233 2.37089 2.97797 2.96569 2.91109 2.91186 2.92226 2.08958 2.09392 2.92091 2.09482 2.09096 2.94478 2.08961 2.09357 2.88452 2.09487 2.08440 2.07090 2.08493 2.08353 2.08264 1.84568 1.90849 1.92484 1.89334 1.92773 1.95999 1.99677 1.89113 1.86047 1.93714 1.90551 1.86705 1.94583 1.93037 1.90120 1.92003 1.91479 1.84902 1.94934 1.93160 1.90910 1.90787 1.89633 1.86746 2.11560 2.13188 2.03123 1.92087 1.90930 1.94265 1.91885 1.89152 1.88017 1.90111 1.94976 1.82853 1.96042 1.81585 1.99832 1.92707 1.91283 1.94140 1.90508 1.90176 1.87466 -0.92631 -3.09751 1.18161 1.10911 -1.06209 -3.06616 -3.01066 1.10133 -0.90274 -2.09045 0.95175 2.14708 -1.09390 -0.00801 3.03419 -3.02340 1.11748 -0.94861 -1.01841 3.12247 1.05638 1.11718 -1.02513 -3.09122 -1.00916 1.08997 -3.12282 -3.04300 -0.94388 1.12652 1.12420 -3.05986 -0.98946 0.97155 -1.17069 3.08707 3.11807 0.97584 -1.04959 -1.11125 3.02970 1.00428 -0.93586 -3.06584 1.16407 1.21229 -0.91769 -2.97096 -3.04346 1.10975 -0.94352 0.92627 -1.18375 3.02370 3.06984 0.95982 -1.11592 -1.18112 2.99204 0.91630 2.06013 -2.11877 -0.06793 -0.98106 1.12321 -3.10913</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">0.000179 0.000022 0.006951 0.001241</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">-2.977309e-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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">10 10 8 5 8 10 11 6 12 13 7 14 15 9 16 17 9 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.8781 1.8851 1.2545 1.576 1.5693 1.5402 1.5409 1.5464 1.1058 1.108 1.5457 1.1085 1.1065 1.5583 1.1058 1.1079 1.5264 1.1085 1.1031 1.0958 1.1033 1.1026 1.1021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">5 5 5 8 8 10 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 9 9 16 3 3 4 7 7 7 8 8 18 1 1 1 2 2 4 4 4 4 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">8 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 9 16 17 16 17 17 4 9 9 8 18 19 18 19 19 2 4 20 4 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">105.7375 109.3589 110.27 108.5107 110.4425 112.2941 114.408 108.3559 106.5969 110.9839 109.1859 106.9683 111.498 110.5979 108.9349 110.014 109.7051 105.9299 111.69 110.6652 109.3904 109.3202 108.6512 106.9897 121.2198 122.1448 116.3781 110.0445 109.3985 111.2964 109.9718 108.3802 107.7113 108.9257 111.7076 104.7669 112.3254 104.0349 114.5043 110.4238 109.6043 111.233 109.1612 108.9448 107.4025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">8 8 8 10 10 10 11 11 11 5 5 10 10 11 11 5 5 5 8 8 8 11 11 11 5 5 5 8 8 8 10 10 10 4 4 4 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 3 3 3 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">6 12 13 6 12 13 6 12 13 3 9 3 9 3 9 1 2 20 1 2 20 1 2 20 21 22 23 21 22 23 21 22 23 7 14 15 7 14 15 7 14 15 9 16 17 9 16 17 9 16 17 8 18 19 8 18 19 8 18 19 7 18 19 7 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-53.0691 -177.4644 67.7167 63.5862 -60.8092 -175.628 -172.4686 63.136 -51.6828 -119.7234 54.5709 123.0488 -62.6569 -0.4377 173.8566 -173.203 64.0544 -54.3242 -58.3177 178.9397 60.5611 64.0501 -58.6925 -177.0711 -57.6104 62.6827 -178.6977 -174.1124 -53.8194 64.8003 64.621 -175.0859 -56.4663 55.6363 -67.1148 176.8507 178.6225 55.8714 -60.1631 -63.7054 173.5435 57.509 -53.601 -175.6445 66.7213 69.4838 -52.5596 -170.1939 -174.3659 63.5907 -54.0436 53.0816 -67.8447 173.2455 175.8953 54.9689 -63.9408 -67.6727 171.401 52.4912 117.9777 -121.4407 -3.9348 -56.2593 64.3224</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.833439"
                                 y3="-1.142864"
                                 z3="1.389219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.547671"
                                 y3="1.427303"
                                 z3="0.362999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.574219"
                                 y3="-2.149468"
                                 z3="-0.773001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.342896"
                                 y3="0.078898"
                                 z3="-0.52867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.500491"
                                 y3="1.320958"
                                 z3="-0.896101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.554756"
                                 y3="1.66143"
                                 z3="0.16333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.477731"
                                 y3="0.471719"
                                 z3="0.45289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.634066"
                                 y3="-1.087865"
                                 z3="-0.206304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.689593"
                                 y3="-0.784412"
                                 z3="0.835788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.17272"
                                 y3="0.371318"
                                 z3="0.733626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.242109"
                                 y3="-0.3217"
                                 z3="-1.697343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.170055"
                                 y3="2.18885"
                                 z3="-1.058143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.993843"
                                 y3="1.142791"
                                 z3="-1.873279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.064692"
                                 y3="1.998522"
                                 z3="1.097979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.157161"
                                 y3="2.525477"
                                 z3="-0.181257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.185128"
                                 y3="0.728736"
                                 z3="1.265316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.105571"
                                 y3="0.257395"
                                 z3="-0.436053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.216024"
                                 y3="-0.674395"
                                 z3="1.831301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.373813"
                                 y3="-1.653893"
                                 z3="0.934061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.574008"
                                 y3="0.862937"
                                 z3="1.539621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.78367"
                                 y3="0.530445"
                                 z3="-2.12218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.661092"
                                 y3="-0.787122"
                                 z3="-2.506267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.989229"
                                 y3="-1.07016"
                                 z3="-1.394331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C8H12Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.99099999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12Cl2O/c1-8(7(9)10)5-3-2-4-6(8)11/h7H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,6,9,5,8,10,4,1,2,3/E:(9,10)/CRV:6.3,11.1/rA:23ClClO1CCCCC3CCCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s4;s7s8;s1s2s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.858149 0.000000 3.388992 4.881596 0.000000 2.718956 2.733917 2.422068 0.000000 4.091496 3.299687 3.473391 1.545646 0.000000 4.565822 4.113951 4.044887 2.566000 1.532902 0.000000 4.697848 5.116238 3.463638 3.012259 2.539776 1.533343 0.000000 2.938928 4.095562 1.204877 1.555542 2.509201 2.922828 2.503186 0.000000 3.584205 4.803084 2.386554 2.595778 2.974220 2.540182 1.531547 1.513994 0.000000 1.777385 1.772839 3.417028 1.538671 2.521401 3.070627 3.662606 2.505426 3.088525 0.000000 3.248207 3.001418 2.737552 1.528025 2.525266 3.900944 4.369236 2.515997 3.902016 2.528774 0.000000 4.456091 2.872744 4.410924 2.182227 1.108660 2.178334 3.498933 3.479813 3.985668 2.742115 2.803701 0.000000 4.884837 4.198120 3.496522 2.174100 1.109061 2.175175 2.839599 2.807859 3.396649 3.476366 2.678651 1.764467 0.000000 4.283957 3.730369 4.576784 2.883097 2.180314 1.107864 2.178060 3.378221 2.864257 2.790441 4.303323 2.491924 3.092842 0.000000 5.643404 4.861856 4.971014 3.515214 2.169429 1.108246 2.173207 3.921312 3.494047 4.070076 4.686147 2.509618 2.475493 1.762843 0.000000 5.357635 5.845268 4.388125 4.010939 3.497103 2.177706 1.107477 3.460292 2.170423 4.404689 5.429659 4.334472 3.850188 2.477218 2.525385 0.000000 5.448501 5.828063 3.509169 3.454325 2.851184 2.176144 1.109206 2.823269 2.169778 4.436767 4.563828 3.853212 2.703505 3.090302 2.471558 1.767243 0.000000 3.116749 4.553948 3.061069 2.926969 3.454293 2.890146 2.192145 2.159043 1.107889 2.829223 4.314874 4.297473 4.132244 2.775815 3.895550 2.483241 3.095079 0.000000 4.262545 5.834457 2.529465 3.538736 3.963403 3.500892 2.181869 2.155815 1.110771 4.088955 4.666253 5.020639 4.196060 3.883401 4.331051 2.538677 2.462865 1.762082 0.000000 2.373189 2.366071 3.967522 2.223951 2.701309 2.657707 3.262997 2.883284 2.886699 1.117933 3.511077 2.944419 3.766213 2.042043 3.631080 3.771519 4.220103 2.377537 3.923109 0.000000 3.890034 2.750303 3.816000 2.195222 2.710272 4.200925 4.979355 3.483526 4.747839 2.924758 1.095411 2.546809 2.855083 4.542889 4.824674 6.016926 5.179021 5.106840 5.603267 3.870739 0.000000 4.083597 4.086018 2.527091 2.182230 2.895844 4.246426 4.493718 2.656635 4.085959 3.478599 1.099344 3.345832 2.619933 4.871215 4.931687 5.596076 4.423183 4.727660 4.668811 4.370296 1.773045 0.000000 2.788854 3.104414 2.849951 2.186348 3.487748 4.737903 5.073790 2.879826 4.311475 2.696803 1.100090 3.747474 3.745032 4.995483 5.620739 6.089640 5.351419 4.564535 4.979788 3.787848 1.770298 1.755124 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1198363 0.7167030 0.5999244</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-9.93992 -9.91398 -9.91338 -9.91116 -9.91047 -9.88264 -9.19215 -9.19097 -7.01781 -7.01659 -7.00399 -7.00347 -7.00286 -7.00229 -0.99259 -0.86190 -0.77579 -0.76467 -0.72073 -0.67803 -0.62611 -0.59970 -0.54991 -0.54221 -0.48365 -0.46077 -0.44286 -0.42621 -0.42066 -0.40099 -0.39668 -0.39277 -0.36597 -0.35328 -0.34436 -0.34135 -0.32957 -0.32760 -0.30504 -0.29849 -0.29686 -0.28516 -0.27902 -0.26505 -0.26240 -0.20554</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.06790 -0.01913 0.00097 0.06079 0.08461 0.09139 0.09942 0.10834 0.12252 0.13265 0.13442 0.13856 0.15186 0.16786 0.17084 0.17934 0.18482 0.19375 0.19691 0.20671 0.22199 0.22863 0.23977 0.25556 0.25816 0.27256 0.28812 0.29549 0.32592 0.33314 0.34280 0.35185 0.37277 0.37774 0.40431 0.40574 0.42734 0.44799 0.46322 0.47405 0.49113 0.50502 0.51666 0.53603 0.54694 0.56162 0.59315 0.61474 0.64031 0.66120 0.67146 0.70947 0.73452 0.75407 0.76741 0.78898 0.82807 0.87765 0.88425 0.89708 0.92743 0.95381 0.98128 0.99226 1.02743 1.03478 1.06506 1.10464 1.11175 1.11265 1.14858 1.15969 1.17907 1.18713 1.26172 1.27901 1.33627 1.39950 1.41171 1.67715 5.88411 5.89603 5.90169 5.90668 5.92104 5.93069 8.69792 8.80196 22.39573 22.52416 22.55337 22.60734 22.62353 22.66003 22.66817 22.68405 41.53721 217.58923 217.69955</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="150">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="150">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="150">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="150">0.74384 1.22402 0.97438 1.01085 1.08788 0.90916 1.79983 1.78801 1.80061 0.22732 0.22827 0.22730 0.88894 0.73882 0.89849 0.87780 0.58720 0.89120 0.74383 1.22402 0.97432 1.01093 1.08652 0.91386 1.79014 1.79593 1.80244 0.22819 0.22772 0.22708 0.76524 0.83842 0.92238 0.67231 0.76679 0.92452 1.13246 0.85918 0.97760 0.83656 1.19979 1.10472 1.09859 0.37492 0.21806 0.32442 1.17434 0.81389 0.72681 0.46418 0.86244 0.88026 0.85247 -0.01621 0.03698 -0.11887 1.17428 0.81415 0.72098 0.65210 0.88972 0.87800 0.89805 0.12420 0.14264 0.14838 1.17426 0.81424 0.72100 0.63040 0.88247 0.89286 0.89383 0.11773 0.14915 0.15245 1.17428 0.81427 0.72360 0.61902 0.88917 0.85180 0.92391 0.14171 0.05027 0.21194 1.17461 0.81375 0.79028 0.35555 0.82696 0.85807 0.78525 0.09135 0.06961 0.11184 1.17423 0.81414 0.72383 0.65072 0.88808 0.91258 0.89665 0.14460 0.15346 0.17060 1.17447 0.81382 0.71632 0.94194 0.83264 0.78382 0.94741 0.23579 0.14632 0.23472 1.17418 0.81428 0.72076 0.71590 0.91240 0.93655 0.88279 0.20431 0.20447 0.17937 0.51077 0.25812 0.51107 0.26377 0.51633 0.28620 0.51281 0.26397 0.51404 0.26424 0.51244 0.27206 0.50936 0.24994 0.50714 0.24573 0.50411 0.14724 0.51187 0.25838 0.50968 0.24641 0.50829 0.24556</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5487 2.9540 0.5401</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9387</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.4826 -87.0407 -78.8643</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3940 3.2378 -2.6004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.9800 -4.5782 3.5982 2.3940 3.2378 -2.6004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">93.1933 3.4597 -31.4113 23.9488 -7.0922 -14.7339 29.0404 -1.2393 -3.4681 -2.2338</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1470.2976 -824.9604 -535.7656 27.5837 69.1317 43.4890 -6.8235 57.8903 22.2143 -368.6599 -336.1068 -224.1428 -0.6997 24.3029 9.5791</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.08946"
                                 y3="-1.174186"
                                 z3="1.366883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.43626"
                                 y3="1.734412"
                                 z3="0.473953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.67364"
                                 y3="-2.164499"
                                 z3="-0.85645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.368703"
                                 y3="0.045301"
                                 z3="-0.528158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.500028"
                                 y3="1.305415"
                                 z3="-0.904007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.565095"
                                 y3="1.68505"
                                 z3="0.150965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.504969"
                                 y3="0.497434"
                                 z3="0.459795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.656938"
                                 y3="-1.096038"
                                 z3="-0.199245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.706913"
                                 y3="-0.779041"
                                 z3="0.862327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.186149"
                                 y3="0.348971"
                                 z3="0.741462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.262642"
                                 y3="-0.360311"
                                 z3="-1.715848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.182531"
                                 y3="2.152942"
                                 z3="-1.100356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.004446"
                                 y3="1.067904"
                                 z3="-1.861557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.081456"
                                 y3="2.03863"
                                 z3="1.083663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.156485"
                                 y3="2.540227"
                                 z3="-0.22751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.210422"
                                 y3="0.758588"
                                 z3="1.270285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.113225"
                                 y3="0.266879"
                                 z3="-0.437011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.216275"
                                 y3="-0.612718"
                                 z3="1.842349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.372978"
                                 y3="-1.652342"
                                 z3="0.964424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.589835"
                                 y3="0.690262"
                                 z3="1.595165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.911243"
                                 y3="0.480771"
                                 z3="-2.014392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.63128"
                                 y3="-0.651829"
                                 z3="-2.57143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.894567"
                                 y3="-1.226922"
                                 z3="-1.462106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C8H12Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.99099999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12Cl2O/c1-8(7(9)10)5-3-2-4-6(8)11/h7H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,6,9,5,8,10,4,1,2,3/E:(9,10)/CRV:6.3,11.1/rA:23ClClO1CCCCC3CCCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s4;s7s8;s1s2s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.062276 0.000000 3.682208 5.161682 0.000000 2.835372 2.851686 2.465252 0.000000 4.243915 3.271788 3.474580 1.576021 0.000000 4.796818 4.014673 4.077819 2.624797 1.546433 0.000000 4.972515 5.093727 3.488862 3.072209 2.555890 1.545694 0.000000 3.162526 4.246471 1.254515 1.569324 2.507645 2.946497 2.527589 0.000000 3.850087 4.861498 2.437487 2.630812 2.986882 2.568637 1.558305 1.526391 0.000000 1.878066 1.885149 3.511363 1.540249 2.542744 3.114986 3.704824 2.523876 3.107543 0.000000 3.293821 3.249688 2.782597 1.540862 2.557486 3.957851 4.434415 2.554636 3.954817 2.558771 0.000000 4.559981 2.780811 4.408266 2.191853 1.105776 2.199755 3.520998 3.474561 4.002330 2.766560 2.803910 0.000000 5.002205 4.211568 3.401190 2.170071 1.108040 2.178403 2.822353 2.750761 3.365146 3.477252 2.683415 1.779227 0.000000 4.522954 3.583103 4.647219 2.945215 2.196928 1.108535 2.188808 3.413533 2.894729 2.848523 4.368864 2.525999 3.102025 0.000000 5.862338 4.715368 4.972810 3.562530 2.173996 1.106486 2.183307 3.933428 3.522414 4.112628 4.724267 2.526429 2.482949 1.768180 0.000000 5.642136 5.785447 4.416186 4.068576 3.517499 2.195065 1.105784 3.481298 2.188897 4.447164 5.493380 4.367641 3.843232 2.491150 2.555075 0.000000 5.691980 5.812082 3.469741 3.490162 2.850516 2.180283 1.107878 2.819117 2.181729 4.458716 4.601847 3.854772 2.667943 3.095098 2.475349 1.779349 0.000000 3.386621 4.552202 3.160063 2.926508 3.425596 2.874403 2.191945 2.171304 1.108526 2.812194 4.343904 4.273762 4.072871 2.761055 3.887077 2.486836 3.093152 0.000000 4.505992 5.902494 2.542762 3.553394 3.968287 3.528821 2.212150 2.146717 1.103051 4.089296 4.697971 5.027338 4.154369 3.912227 4.364082 2.570495 2.489055 1.785926 0.000000 2.403572 2.399302 3.969440 2.230107 2.795009 2.778316 3.302129 2.822272 2.823288 1.095846 3.538246 3.093730 3.825346 2.207475 3.779786 3.814730 4.245191 2.240735 3.829346 0.000000 3.768775 2.835334 3.875552 2.185854 2.779789 4.268956 5.062095 3.518045 4.791002 2.852695 1.103282 2.572949 2.978142 4.580516 4.897011 6.090791 5.270594 5.084441 5.637204 3.849534 0.000000 4.231957 4.269246 2.632896 2.174833 2.809086 4.206721 4.510564 2.735706 4.156203 3.504959 1.102552 3.198777 2.477297 4.850953 4.843017 5.613085 4.406936 4.785022 4.746457 4.377607 1.797604 0.000000 2.836185 3.579281 2.800278 2.195238 3.529630 4.801129 5.101276 2.849934 4.309785 2.800180 1.102148 3.805970 3.718879 5.099165 5.668038 6.121202 5.325433 4.579739 4.927572 3.837295 1.794857 1.776858 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0403650 0.6884807 0.5600402</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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4851 NPrTT= 23270 LenC2= 4577 LenP2D= 15455.</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= 150 RedAO= T EigKep= 1.99D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23.</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">-1306.44403860567</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.13348033191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.310558273764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.52872597144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.395245639528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.63876824282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110042271381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.68125230424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042484061425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.69319758258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011945278340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.69356851940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000370936816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.69365912973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090610329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.69366318835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004058626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.69366415906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000970709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.69386161456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197455500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.69386223628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000621718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.69386223721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.69386224587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.69386224630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.69386224635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.69386224636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.69386224635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1306.69386225</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.302818646373e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.837780009766e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.352744862005e+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=65942771.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87896 IEndB=       87896 NGot=   402653184 MDV=   338431814</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   338431814 LenY=   338408873</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=  11325 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.00274866e+00 1.16218049e+00 2.12494070e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012749893 -0.038600164 0.022764555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030183167 0.035392651 -0.005827851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003030164 -0.066780404 -0.038426907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020500 -0.000255438 -0.007150613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001445545 0.009212582 -0.004836540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004986375 0.009420278 0.000206869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010731585 0.006811327 0.002735297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004088643 0.055120134 0.034650054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008500785 -0.010810520 0.008970481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036073685 0.010200608 0.003111267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005632901 -0.006902509 -0.007868635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001153425 -0.001258075 0.000382316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006444 -0.002246275 0.001190543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000638518 0.000061193 0.000952950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000557270 -0.000544878 0.000140129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000325847 -0.000126537 -0.000022861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001825538 -0.000197363 -0.000610691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001778170 0.003541359 -0.000180699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003871238 0.001281796 -0.002710325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007305308 -0.006412733 -0.008909566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000801411 0.005526789 0.000172670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004037779 -0.000348368 -0.000009510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001274526 -0.002085453 0.001277066</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066780404</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015753412</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">-1306.71044167735</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71045405995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012382604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71045402860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000031356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71045410824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71045411376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71045411623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71045411630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71045411632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-1306.71045412</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.302126148041e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.791846916651e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.330215721317e+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=65942771.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87896 IEndB=       87896 NGot=   402653184 MDV=   338431814</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   338431814 LenY=   338408873</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=  11325 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="150">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="150">O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="150">-100.709960 -100.709871 -18.770788 -10.026520 -10.002921 -9.951969 -9.920623 -9.920084 -9.919395 -9.916582 -9.888827 -9.188713 -9.188639 -7.014582 -7.014579 -7.000967 -7.000927 -7.000440 -7.000226 -0.967727 -0.829365 -0.770379 -0.749756 -0.720111 -0.680161 -0.628139 -0.606488 -0.551175 -0.545253 -0.483733 -0.455952 -0.438536 -0.419894 -0.415527 -0.401416 -0.395211 -0.383063 -0.365017 -0.350904 -0.345060 -0.342123 -0.332601 -0.324245 -0.306839 -0.302974 -0.294590 -0.285270 -0.276880 -0.267140 -0.265147 -0.210912 -0.086168 -0.057974 -0.031948 0.058311 0.081081 0.089117 0.094922 0.102683 0.113172 0.127485 0.129396 0.133020 0.150801 0.165231 0.168185 0.174442 0.180460 0.188070 0.193060 0.202347 0.205691 0.224694 0.231961 0.246484 0.257877 0.267444 0.282024 0.286183 0.326252 0.330484 0.337544 0.343582 0.364195 0.371412 0.385916 0.399257 0.413789 0.437257 0.445466 0.461208 0.477967 0.492633 0.497772 0.517508 0.542911 0.547984 0.585360 0.602083 0.644833 0.661641 0.680134 0.701887 0.727395 0.742208 0.755489 0.792610 0.816897 0.871185 0.875739 0.896411 0.929137 0.952544 0.958313 0.988176 1.017157 1.034490 1.062065 1.092724 1.099092 1.114859 1.152578 1.155555 1.164660 1.187038 1.234680 1.256556 1.308267 1.388524 1.394711 1.666142 5.873200 5.891932 5.896265 5.911132 5.922893 5.925326 8.670312 8.742689 22.382871 22.514364 22.545283 22.601683 22.612759 22.644150 22.657125 22.668288 41.523905 217.552914 217.624609</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="150">137.016975 137.016957 29.116618 15.959134 15.956092 15.958160 15.957298 15.958575 15.955558 15.957989 15.955937 21.398269 21.398245 20.479325 20.479355 20.497203 20.497191 20.497861 20.498012 2.639322 2.049561 1.683374 3.141002 1.611853 1.562592 1.479537 1.854988 1.576969 1.387137 1.281151 1.184359 1.237852 1.471191 1.483085 1.376717 1.199819 1.856822 1.779254 1.290328 1.318340 1.322948 1.265345 1.477405 1.345140 1.370779 1.719952 2.072058 2.372678 2.307000 2.479965 2.309799 2.263222 2.641746 2.495253 1.215480 1.166916 1.180912 1.153670 1.139519 1.146673 1.312687 1.192350 1.363144 1.519900 1.388220 1.296615 1.210657 1.193135 1.338091 1.370139 1.210165 1.380496 1.505771 1.451470 1.361695 1.264229 1.224638 1.586594 1.515814 1.789076 1.761969 1.989741 1.806555 2.455033 1.466295 2.708302 1.904655 2.099627 2.102461 2.328848 2.438804 2.240313 2.215708 2.631365 2.193566 2.136452 2.228837 2.401993 2.817388 2.415089 2.698142 2.657116 2.850321 3.095205 3.012934 2.931488 2.511099 2.853230 2.789449 2.869277 2.824229 3.266819 3.253503 3.112555 3.113644 3.191895 2.906720 2.774099 3.231580 2.633899 2.722009 2.947450 2.712613 2.818824 2.831522 2.893019 2.743522 2.941651 2.864164 2.939628 5.114390 16.528804 16.546131 16.528970 16.528749 16.564880 16.525166 34.790747 34.795634 57.414977 57.403865 57.409189 57.407332 57.390892 57.377218 57.388482 57.389043 105.844458 561.756422 561.834313</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.302126148041D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1024.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T21:37:08.000+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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl Cl O C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.096078 0.085378 -0.126311 0.323699 -0.442495 -0.428400 -0.399962 0.122717 -0.528893 -0.827258 -0.745002 0.231109 0.225151 0.197467 0.223219 0.221715 0.215502 0.240695 0.247125 0.348649 0.229753 0.243912 0.246150</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="46">-9.95197 -9.92062 -9.92008 -9.91940 -9.91658 -9.88883 -9.18871 -9.18864 -7.01458 -7.01458 -7.00097 -7.00093 -7.00044 -7.00023 -0.96773 -0.82937 -0.77038 -0.74976 -0.72011 -0.68016 -0.62814 -0.60649 -0.55118 -0.54525 -0.48373 -0.45595 -0.43854 -0.41989 -0.41553 -0.40142 -0.39521 -0.38306 -0.36502 -0.35090 -0.34506 -0.34212 -0.33260 -0.32424 -0.30684 -0.30297 -0.29459 -0.28527 -0.27688 -0.26714 -0.26515 -0.21091</array>
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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">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="150">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="150">0.74385 1.22400 0.97463 1.01116 1.09005 0.91805 1.79781 1.78841 1.80074 0.22787 0.22866 0.22761 0.85867 0.73842 0.89605 0.86450 0.65708 0.92721 0.74385 1.22400 0.97458 1.01128 1.08775 0.92086 1.79347 1.79082 1.80272 0.22835 0.22862 0.22745 0.80186 0.76729 0.92129 0.78509 0.72420 0.96094 1.13256 0.85911 0.98090 0.86078 1.20277 1.06803 1.09152 0.39399 0.24302 0.33283 1.17440 0.81391 0.72713 0.49778 0.85265 0.86792 0.85164 -0.00882 0.03955 -0.10496 1.17432 0.81415 0.72178 0.66102 0.88611 0.86932 0.89438 0.12455 0.14583 0.14086 1.17428 0.81426 0.72085 0.63834 0.87743 0.88973 0.89412 0.11410 0.14096 0.15731 1.17431 0.81427 0.72410 0.62912 0.88470 0.84081 0.92483 0.13982 0.05472 0.21116 1.17471 0.81376 0.79211 0.38319 0.81724 0.82607 0.78031 0.09469 0.06516 0.09631 1.17426 0.81415 0.72417 0.66136 0.88322 0.91063 0.88968 0.14812 0.15609 0.15958 1.17470 0.81377 0.72357 0.94620 0.79257 0.71624 0.95221 0.19926 0.14918 0.21829 1.17421 0.81429 0.72237 0.71612 0.90815 0.93682 0.87353 0.18838 0.20391 0.16234 0.51033 0.24862 0.51135 0.26941 0.51491 0.28122 0.51267 0.26455 0.51404 0.26136 0.51262 0.27187 0.50964 0.26180 0.50909 0.24069 0.51201 0.14527 0.50795 0.26958 0.50841 0.26040 0.50641 0.24744</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl Cl O C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.025217 0.005575 -0.165526 0.288807 -0.432310 -0.421369 -0.397839 0.156453 -0.521274 -0.685987 -0.700116 0.241047 0.219237 0.203873 0.222787 0.224600 0.215517 0.228559 0.250225 0.342717 0.222465 0.231189 0.246153</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">1.15276174e+00 1.11965488e+00 2.19526865e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9300 2.8459 0.5580</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1226</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.3771 -87.7119 -79.0363</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.3478 4.0478 -3.2737</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.6646 -4.6701 4.0055 3.3478 4.0478 -3.2737</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">101.3560 -5.0418 -32.9734 25.4228 -9.7469 -15.7905 30.9572 -3.4911 -4.2132 -2.5989</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1530.9920 -904.1079 -547.9209 41.7397 92.8006 55.3808 -24.1782 79.1140 6.4233 -390.6101 -347.7954 -243.5363 -6.7861 33.8484 14.6171</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">-1306.7104541</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.746E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.236E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.4941479,-3.4721214,2.9779735,2.4890239,3.0094379,-2.4338931</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H12Cl2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1527617 1.1196549 0.2195269</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.08946042"
                        y3="-1.17418606"
                        z3="1.36688317">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000015681 0.000000764 0.000027277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001572 -0.000014533 0.000021683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002339 -0.000154233 -0.000096573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000129830 0.000060899 -0.000179623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000058807 -0.000036550 0.000043537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002521 0.000022060 -0.000000672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006542 0.000002480 0.000021196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000047665 0.000158786 0.000177661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000084860 0.000003145 -0.000055704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000023790 -0.000019955 0.000053357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000087558 -0.000057469 -0.000001103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005776 -0.000005796 0.000010615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003472 0.000005847 0.000001481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005244 -0.000029177 -0.000001908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005733 0.000005339 -0.000013540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000648 -0.000007088 -0.000014850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000017050 0.000019025 -0.000018607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000026251 0.000002307 -0.000001590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010877 0.000004313 -0.000036490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000025126 -0.000016913 0.000032772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003662 0.000008865 0.000023290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000013261 0.000029623 0.000010251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000028139 0.000018263 -0.000002461</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.4362603"
                        y3="1.7344118"
                        z3="0.473953"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.67363999"
                        y3="-2.1644988"
                        z3="-0.85645047"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.36870316"
                        y3="0.04530079"
                        z3="-0.52815797"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.50002783"
                        y3="1.3054151"
                        z3="-0.90400651"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.56509462"
                        y3="1.68505047"
                        z3="0.15096494"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.50496857"
                        y3="0.49743439"
                        z3="0.45979511"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.65693791"
                        y3="-1.09603764"
                        z3="-0.19924512"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.70691296"
                        y3="-0.77904083"
                        z3="0.86232737"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.18614852"
                        y3="0.34897077"
                        z3="0.74146248"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.26264158"
                        y3="-0.36031106"
                        z3="-1.71584835"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.18253087"
                        y3="2.15294174"
                        z3="-1.10035599"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.00444643"
                        y3="1.06790354"
                        z3="-1.86155679"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.08145631"
                        y3="2.0386299"
                        z3="1.08366277"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.1564847"
                        y3="2.54022676"
                        z3="-0.22751011"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.21042154"
                        y3="0.7585883"
                        z3="1.27028483"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.11322493"
                        y3="0.26687852"
                        z3="-0.43701076"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.21627545"
                        y3="-0.61271758"
                        z3="1.84234884"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.3729777"
                        y3="-1.65234182"
                        z3="0.96442414"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.58983502"
                        y3="0.69026248"
                        z3="1.59516537"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.9112435"
                        y3="0.48077056"
                        z3="-2.01439235"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.63127979"
                        y3="-0.65182922"
                        z3="-2.57143029"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.89456679"
                        y3="-1.22692211"
                        z3="-1.46210631"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.99099999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H12Cl2O/c1-8(7(9)10)5-3-2-4-6(8)11/h7H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,6,9,5,8,10,4,1,2,3/E:(9,10)/CRV:6.3,11.1/rA:23ClClO1CCCCC3CCCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s4;s7s8;s1s2s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271462</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H12Cl2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.08946"
                        y3="-1.17419"
                        z3="1.36688"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.43626"
                        y3="1.73441"
                        z3="0.47395"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.67364"
                        y3="-2.1645"
                        z3="-0.85645"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.3687"
                        y3="0.0453"
                        z3="-0.52816"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.50003"
                        y3="1.30541"
                        z3="-0.90401"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.5651"
                        y3="1.68505"
                        z3="0.15097"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.50497"
                        y3="0.49743"
                        z3="0.4598"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.65694"
                        y3="-1.09604"
                        z3="-0.19925"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.70691"
                        y3="-0.77904"
                        z3="0.86233"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.18615"
                        y3="0.34897"
                        z3="0.74146"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.26264"
                        y3="-0.36031"
                        z3="-1.71585"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.18253"
                        y3="2.15294"
                        z3="-1.10036"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.00445"
                        y3="1.0679"
                        z3="-1.86156"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.08146"
                        y3="2.03863"
                        z3="1.08366"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.15648"
                        y3="2.54023"
                        z3="-0.22751"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.21042"
                        y3="0.75859"
                        z3="1.27029"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.11322"
                        y3="0.26688"
                        z3="-0.43701"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.21627"
                        y3="-0.61272"
                        z3="1.84235"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.37298"
                        y3="-1.65234"
                        z3="0.96442"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.58984"
                        y3="0.69026"
                        z3="1.59517"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.91124"
                        y3="0.48077"
                        z3="-2.01439"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.63128"
                        y3="-0.65183"
                        z3="-2.57143"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.89457"
                        y3="-1.22692"
                        z3="-1.46211"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C8H12Cl2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.99099999999993</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/C8H12Cl2O/c1-8(7(9)10)5-3-2-4-6(8)11/h7H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,6,9,5,8,10,4,1,2,3/E:(9,10)/CRV:6.3,11.1/rA:23ClClO1CCCCC3CCCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s4;s7s8;s1s2s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;/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-28896.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=000271462-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=3GB</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">000271462</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">35 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">34.9688527 34.9688527 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000559 0.000158 0.040611 0.015185</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.305413e-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">852.7946118610</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.08946"
                                 y3="-1.174186"
                                 z3="1.366883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.43626"
                                 y3="1.734412"
                                 z3="0.473953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.67364"
                                 y3="-2.164499"
                                 z3="-0.85645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.368703"
                                 y3="0.045301"
                                 z3="-0.528158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.500028"
                                 y3="1.305415"
                                 z3="-0.904007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.565095"
                                 y3="1.68505"
                                 z3="0.150965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.504969"
                                 y3="0.497434"
                                 z3="0.459795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.656938"
                                 y3="-1.096038"
                                 z3="-0.199245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.706913"
                                 y3="-0.779041"
                                 z3="0.862327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.186149"
                                 y3="0.348971"
                                 z3="0.741462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.262642"
                                 y3="-0.360311"
                                 z3="-1.715848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.182531"
                                 y3="2.152942"
                                 z3="-1.100356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.004446"
                                 y3="1.067904"
                                 z3="-1.861557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.081456"
                                 y3="2.03863"
                                 z3="1.083663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.156485"
                                 y3="2.540227"
                                 z3="-0.22751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.210422"
                                 y3="0.758588"
                                 z3="1.270285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.113225"
                                 y3="0.266879"
                                 z3="-0.437011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.216275"
                                 y3="-0.612718"
                                 z3="1.842349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.372978"
                                 y3="-1.652342"
                                 z3="0.964424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.589835"
                                 y3="0.690262"
                                 z3="1.595165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.911243"
                                 y3="0.480771"
                                 z3="-2.014392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.63128"
                                 y3="-0.651829"
                                 z3="-2.57143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.894567"
                                 y3="-1.226922"
                                 z3="-1.462106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C8H12Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.99099999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12Cl2O/c1-8(7(9)10)5-3-2-4-6(8)11/h7H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,6,9,5,8,10,4,1,2,3/E:(9,10)/CRV:6.3,11.1/rA:23ClClO1CCCCC3CCCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s4;s7s8;s1s2s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.062276 0.000000 3.682207 5.161682 0.000000 2.835372 2.851686 2.465253 0.000000 4.243915 3.271788 3.474580 1.576021 0.000000 4.796818 4.014673 4.077819 2.624797 1.546433 0.000000 4.972514 5.093727 3.488861 3.072209 2.555891 1.545694 0.000000 3.162525 4.246471 1.254514 1.569324 2.507646 2.946497 2.527589 0.000000 3.850086 4.861498 2.437487 2.630812 2.986882 2.568636 1.558305 1.526391 0.000000 1.878065 1.885149 3.511363 1.540249 2.542744 3.114986 3.704825 2.523876 3.107544 0.000000 3.293820 3.249688 2.782597 1.540862 2.557486 3.957852 4.434416 2.554636 3.954817 2.558770 0.000000 4.559981 2.780811 4.408267 2.191853 1.105777 2.199755 3.520999 3.474562 4.002330 2.766560 2.803910 0.000000 5.002204 4.211567 3.401191 2.170071 1.108039 2.178403 2.822354 2.750761 3.365146 3.477252 2.683415 1.779227 0.000000 4.522954 3.583102 4.647219 2.945215 2.196928 1.108536 2.188809 3.413534 2.894729 2.848523 4.368864 2.525999 3.102025 0.000000 5.862338 4.715368 4.972810 3.562530 2.173996 1.106487 2.183308 3.933429 3.522414 4.112628 4.724267 2.526429 2.482950 1.768180 0.000000 5.642136 5.785447 4.416186 4.068576 3.517499 2.195065 1.105785 3.481298 2.188897 4.447165 5.493380 4.367641 3.843233 2.491151 2.555075 0.000000 5.691980 5.812082 3.469741 3.490161 2.850516 2.180282 1.107877 2.819117 2.181729 4.458717 4.601848 3.854772 2.667943 3.095099 2.475349 1.779349 0.000000 3.386620 4.552202 3.160062 2.926508 3.425597 2.874403 2.191946 2.171304 1.108527 2.812195 4.343904 4.273763 4.072871 2.761055 3.887078 2.486837 3.093152 0.000000 4.505991 5.902494 2.542762 3.553394 3.968287 3.528821 2.212150 2.146717 1.103051 4.089297 4.697971 5.027338 4.154370 3.912227 4.364082 2.570495 2.489055 1.785926 0.000000 2.403571 2.399302 3.969439 2.230106 2.795009 2.778316 3.302130 2.822272 2.823288 1.095846 3.538245 3.093730 3.825346 2.207475 3.779787 3.814730 4.245191 2.240734 3.829346 0.000000 3.768775 2.835334 3.875552 2.185853 2.779788 4.268956 5.062095 3.518045 4.791001 2.852694 1.103282 2.572948 2.978141 4.580515 4.897011 6.090791 5.270594 5.084441 5.637204 3.849533 0.000000 4.231956 4.269245 2.632896 2.174833 2.809085 4.206721 4.510564 2.735706 4.156202 3.504958 1.102552 3.198777 2.477297 4.850952 4.843017 5.613085 4.406936 4.785022 4.746457 4.377607 1.797604 0.000000 2.836185 3.579281 2.800278 2.195238 3.529630 4.801129 5.101277 2.849934 4.309785 2.800180 1.102147 3.805970 3.718879 5.099165 5.668039 6.121203 5.325433 4.579739 4.927572 3.837294 1.794857 1.776858 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H12Cl2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.726831"
                                 y3="-1.511455"
                                 z3="-0.864103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.264835"
                                 y3="1.405532"
                                 z3="-0.1030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.428872"
                                 y3="-2.040259"
                                 z3="0.958136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.106005"
                                 y3="0.019199"
                                 z3="0.664669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.87244"
                                 y3="1.386904"
                                 z3="0.825311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.719853"
                                 y3="1.792663"
                                 z3="-0.402983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.732075"
                                 y3="0.687961"
                                 z3="-0.782735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.194283"
                                 y3="-1.032314"
                                 z3="0.249038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.032985"
                                 y3="-0.690732"
                                 z3="-0.97969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.919294"
                                 y3="0.139681"
                                 z3="-0.478404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.550706"
                                 y3="-0.384623"
                                 z3="1.998803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.134901"
                                 y3="2.172214"
                                 z3="1.074444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.536543"
                                 y3="1.276095"
                                 z3="1.705333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.066699"
                                 y3="2.022615"
                                 z3="-1.26864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.260039"
                                 y3="2.730435"
                                 z3="-0.172561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.275743"
                                 y3="0.957836"
                                 z3="-1.707047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.488428"
                                 y3="0.590107"
                                 z3="0.020849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.387157"
                                 y3="-0.65082"
                                 z3="-1.87977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.771176"
                                 y3="-1.496128"
                                 z3="-1.131787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.498321"
                                 y3="0.474521"
                                 z3="-1.433151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.239036"
                                 y3="0.405565"
                                 z3="2.343818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.229154"
                                 y3="-0.543701"
                                 z3="2.76178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.110975"
                                 y3="-1.328412"
                                 z3="1.898352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C8H12Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.99099999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12Cl2O/c1-8(7(9)10)5-3-2-4-6(8)11/h7H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,6,9,5,8,10,4,1,2,3/E:(9,10)/CRV:6.3,11.1/rA:23ClClO1CCCCC3CCCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s4;s7s8;s1s2s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0403650 0.6884808 0.5600402</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= 4851 NPrTT= 23270 LenC2= 4577 LenP2D= 15455.</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= 150 RedAO= T EigKep= 1.99D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23.</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">-1306.47047680421</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.93207333962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.538403464588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.50859293410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.576519594479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.67346239237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164869458271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.69478801835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021325625988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.70999042617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015202407816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71034004392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000349617751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71045068155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110637629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71046243235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011750799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71046846338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006031033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71046935272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000889334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71045413291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015219810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71045452994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000397031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71045451365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71045453824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71045454101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71045454109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71045454110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1306.71045454108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-1306.71045454</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">1.302126207969e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.791847289679e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.330216015308e+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=65943019.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88144 IEndB=       88144 NGot=   402653184 MDV=   338431566</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   338431566 LenY=   338408625</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=  11325 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 402652800 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=65861751.</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= 11325 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 7.01D-15 1.39D-09 XBig12= 1.56D+02 3.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 7.01D-15 1.39D-09 XBig12= 3.52D+01 7.42D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 7.01D-15 1.39D-09 XBig12= 1.46D-01 3.44D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 7.01D-15 1.39D-09 XBig12= 6.30D-05 8.11D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 7.01D-15 1.39D-09 XBig12= 6.63D-09 8.34D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.01D-15 1.39D-09 XBig12= 7.00D-13 6.92D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.01D-15 1.39D-09 XBig12= 2.90D-16 1.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 317 with 72 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 103.11 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">109.255 2.837 111.953 2.556 0.719 88.130</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">170.517 16.061 214.694 -4.387 -3.314 147.591</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">PT894.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T21:41:45.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-100.70995 -100.70985 -18.77079 -10.02653 -10.00292 -9.95200 -9.92062 -9.92008 -9.91939 -9.91658 -9.88885 -9.18870 -9.18862 -7.01457 -7.01456 -7.00095 -7.00091 -7.00043 -7.00020 -0.96773 -0.82936 -0.77037 -0.74975 -0.72012 -0.68016 -0.62815 -0.60648 -0.55118 -0.54525 -0.48373 -0.45595 -0.43854 -0.41988 -0.41553 -0.40141 -0.39521 -0.38306 -0.36501 -0.35091 -0.34506 -0.34213 -0.33261 -0.32425 -0.30684 -0.30297 -0.29459 -0.28526 -0.27687 -0.26713 -0.26514 -0.21091</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.08617 -0.05797 -0.03195 0.05831 0.08107 0.08911 0.09492 0.10268 0.11316 0.12749 0.12938 0.13302 0.15080 0.16524 0.16817 0.17444 0.18046 0.18807 0.19306 0.20234 0.20569 0.22469 0.23195 0.24649 0.25788 0.26744 0.28202 0.28617 0.32622 0.33048 0.33752 0.34358 0.36420 0.37142 0.38592 0.39926 0.41378 0.43727 0.44549 0.46121 0.47797 0.49263 0.49776 0.51750 0.54293 0.54799 0.58535 0.60208 0.64483 0.66163 0.68014 0.70189 0.72741 0.74219 0.75548 0.79251 0.81692 0.87118 0.87574 0.89640 0.92915 0.95255 0.95830 0.98818 1.01717 1.03446 1.06206 1.09272 1.09910 1.11486 1.15257 1.15555 1.16465 1.18703 1.23461 1.25658 1.30826 1.38854 1.39472 1.66616 5.87320 5.89194 5.89627 5.91115 5.92290 5.92534 8.67033 8.74270 22.38287 22.51436 22.54528 22.60168 22.61275 22.64414 22.65712 22.66827 41.52390 217.55293 217.62463</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl Cl O C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">0.025196 0.005632 -0.165572 0.287736 -0.431870 -0.421169 -0.398445 0.156970 -0.520805 -0.685841 -0.700082 0.240994 0.219173 0.203837 0.222764 0.224685 0.215651 0.228437 0.250150 0.342707 0.222481 0.231218 0.246153</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Cl Cl O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">0.025196 0.005632 -0.165572 0.287736 0.028296 0.005432 0.041891 0.156970 -0.042218 -0.343134 -0.000229</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">-9.73256022e-01 1.21225981e+00 -4.62054101e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.09254953e+02 2.83664274e+00 1.11953062e+02 2.55643965e+00 7.18678992e-01 8.81304161e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.8868 -13.5508 -0.0032 -0.0031 -0.0022 11.6375 52.5585 81.1143 120.0364</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="63">52.2140 81.0983 120.0167 136.0284 166.8323 217.2936 224.0579 243.1789 290.4387 304.3244 345.7998 364.0653 417.3818 447.7090 505.7454 545.1751 642.9756 680.8276 694.2550 707.0492 801.4630 830.7181 846.9072 901.4028 902.6423 941.2726 986.5483 1034.3002 1065.0030 1092.6179 1108.8647 1114.0270 1140.1512 1184.6000 1201.9018 1225.6038 1245.7042 1253.2159 1273.4436 1297.6892 1334.4463 1338.5387 1344.3327 1393.2719 1455.4312 1458.6009 1465.4087 1472.8459 1475.4506 1480.9762 1635.7068 2979.6990 2984.9351 2986.0714 2988.4145 3007.2995 3038.3651 3049.4115 3056.2998 3079.8602 3107.7298 3112.9828 3133.4767</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">7.3333 6.4087 4.6864 3.9547 1.0928 4.7966 3.5420 4.1300 6.9047 2.4906 2.5695 3.1442 3.6110 3.8208 2.0631 3.6828 5.1545 4.3100 3.1823 4.7826 1.6806 2.3753 2.6343 2.3467 1.5782 1.9384 1.9243 1.6646 1.7407 1.4891 2.2109 1.6975 2.3574 2.1235 1.1267 1.7563 1.3280 1.3736 1.4355 1.3082 1.5024 1.4045 1.4661 1.1953 1.0633 1.0910 1.0653 1.0750 1.0572 1.0877 10.2228 1.0651 1.0660 1.0617 1.0606 1.0357 1.0955 1.1013 1.1026 1.0977 1.1003 1.0996 1.0882</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0118 0.0248 0.0398 0.0431 0.0179 0.1334 0.1048 0.1439 0.3432 0.1359 0.1810 0.2455 0.3706 0.4512 0.3109 0.6449 1.2555 1.1771 0.9037 1.4087 0.6360 0.9658 1.1132 1.1234 0.7576 1.0119 1.1034 1.0492 1.1633 1.0474 1.6017 1.2412 1.8055 1.7557 0.9589 1.5543 1.2142 1.2710 1.3716 1.2979 1.5763 1.4826 1.5611 1.3671 1.3270 1.3676 1.3478 1.3740 1.3560 1.4056 16.1150 5.5719 5.5958 5.5774 5.5804 5.5188 5.9586 6.0338 6.0683 6.1346 6.2613 6.2784 6.2955</array>
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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.sumelectthermalfe"
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               </property>
               <property>
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                        y3="1.067904"
                        z3="-1.861557"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.081456"
                        y3="2.03863"
                        z3="1.083663"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.156485"
                        y3="2.540227"
                        z3="-0.22751"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.210422"
                        y3="0.758588"
                        z3="1.270285"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.113225"
                        y3="0.266879"
                        z3="-0.437011"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.216275"
                        y3="-0.612718"
                        z3="1.842349"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.372978"
                        y3="-1.652342"
                        z3="0.964424"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.589835"
                        y3="0.690262"
                        z3="1.595165"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.911243"
                        y3="0.480771"
                        z3="-2.014392"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.63128"
                        y3="-0.651829"
                        z3="-2.57143"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.894567"
                        y3="-1.226922"
                        z3="-1.462106"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.99099999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H12Cl2O/c1-8(7(9)10)5-3-2-4-6(8)11/h7H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,7,6,9,5,8,10,4,1,2,3/E:(9,10)/CRV:6.3,11.1/rA:23ClClO1CCCCC3CCCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s3s4;s7s8;s1s2s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
