<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291454</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-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="6.36072"
                        y3="2.9634"
                        z3="-0.12174"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-6.35923"
                        y3="2.9670"
                        z3="-0.12207"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.00018"
                        y3="0.94466"
                        z3="-0.06314"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.72738"
                        y3="-1.21442"
                        z3="-0.00053"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.72826"
                        y3="-1.21401"
                        z3="-0.00049"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.13202"
                        y3="0.11333"
                        z3="-0.03902"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.13214"
                        y3="0.11398"
                        z3="-0.03899"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.73143"
                        y3="-3.63453"
                        z3="0.06943"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.73369"
                        y3="-3.63411"
                        z3="0.06952"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.43022"
                        y3="-2.46104"
                        z3="0.03554"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.4318"
                        y3="-2.46022"
                        z3="0.03564"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.40354"
                        y3="0.80938"
                        z3="-0.05922"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.40327"
                        y3="0.81075"
                        z3="-0.05927"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.45499"
                        y3="-4.94193"
                        z3="0.10743"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.45799"
                        y3="-4.9411"
                        z3="0.10755"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.60725"
                        y3="0.07922"
                        z3="-0.03911"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.60739"
                        y3="0.08133"
                        z3="-0.03692"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.44363"
                        y3="2.21798"
                        z3="-0.09902"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.44256"
                        y3="2.2193"
                        z3="-0.10141"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.83484"
                        y3="0.74268"
                        z3="-0.05838"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.8346"
                        y3="0.74548"
                        z3="-0.05628"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.66594"
                        y3="2.88875"
                        z3="-0.11852"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.66449"
                        y3="2.89076"
                        z3="-0.1210"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.84523"
                        y3="2.13883"
                        z3="-0.09783"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.8442"
                        y3="2.14157"
                        z3="-0.09806"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.52052"
                        y3="-2.43386"
                        z3="0.0349"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.52209"
                        y3="-2.43242"
                        z3="0.03509"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.54652"
                        y3="-4.82259"
                        z3="0.10098"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.20095"
                        y3="-5.51289"
                        z3="1.01226"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.19654"
                        y3="-5.56715"
                        z3="-0.75948"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.20176"
                        y3="-5.5138"
                        z3="1.01065"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.54945"
                        y3="-4.82103"
                        z3="0.10446"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.20241"
                        y3="-5.56497"
                        z3="-0.76119"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.58091"
                        y3="-1.01368"
                        z3="-0.00818"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.58167"
                        y3="-1.01153"
                        z3="-0.00418"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.50888"
                        y3="2.78214"
                        z3="-0.11451"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.50749"
                        y3="2.78288"
                        z3="-0.11866"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.76924"
                        y3="0.18161"
                        z3="-0.04292"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.76932"
                        y3="0.18499"
                        z3="-0.03909"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.7020"
                        y3="3.97789"
                        z3="-0.14933"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.69993"
                        y3="3.97987"
                        z3="-0.15362"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
               </bondArray>
               <formula concise="C22H16Cl2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.14079999999973</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/C22H16Cl2O/c1-13-11-19-20(12-14(13)2)22(16-5-9-18(24)10-6-16)25-21(19)15-3-7-17(23)8-4-15/h3-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,18,17,19,20,22,21,23,10,11,8,9,12,13,24,25,4,5,6,7,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClClOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;;s8;s4s8;s5s9;s6;s7;s8;s9;s12;s13;s12;s13;s16;s17;s18;s19;s1s20s22;s2s21s23;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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-31369.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=000291454.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000291454</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 3 3 4 4 4 5 5 6 7 8 8 8 9 9 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">24 25 6 7 5 6 10 7 11 12 13 9 10 14 11 15 26 27 16 18 17 19 28 29 30 31 32 33 20 34 21 35 22 36 23 37 24 38 25 39 24 40 25 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.7255 1.7255 1.4045 1.4045 1.4556 1.3886 1.4315 1.3886 1.4315 1.4497 1.4497 1.4651 1.3662 1.4948 1.3662 1.4948 1.0906 1.0906 1.408 1.4097 1.408 1.4097 1.0981 1.0997 1.0996 1.0996 1.0981 1.0997 1.3955 1.0936 1.3955 1.0937 1.3944 1.0919 1.3944 1.0919 1.3967 1.09 1.3967 1.09 1.3977 1.0902 1.3977 1.0902</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">6 5 5 6 4 4 7 3 3 4 3 3 5 9 9 10 8 8 11 4 4 8 5 5 9 6 6 16 7 7 17 8 8 8 28 28 29 9 9 9 31 31 32 12 12 20 13 13 21 12 12 22 13 13 23 16 16 24 17 17 25 18 18 24 19 19 25 1 1 20 2 2 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">7 6 10 10 7 11 11 4 12 12 5 13 13 10 14 14 11 15 15 8 26 26 9 27 27 16 18 18 17 19 19 28 29 30 29 30 30 31 32 33 32 33 33 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 24 40 40 25 41 41 20 22 22 21 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">107.4154 106.9258 119.4202 133.6541 106.9256 119.4202 133.6542 109.3665 114.9842 135.6492 109.3666 114.9844 135.6489 120.7459 118.9675 120.2867 120.7459 118.9673 120.2868 119.8339 117.9759 122.1902 119.834 117.9758 122.1903 120.0424 120.3366 119.6211 120.0424 120.3366 119.6211 112.7039 111.2989 111.3142 106.9122 106.906 107.4085 111.3073 112.7039 111.3059 106.9099 107.4085 106.9083 120.3499 119.8704 119.7797 120.35 119.8703 119.7797 120.3964 119.4929 120.1108 120.3963 119.4929 120.1107 118.8259 120.6076 120.5666 118.8259 120.6076 120.5665 118.7704 120.6624 120.5672 118.7704 120.6624 120.5672 118.9868 118.9769 122.0363 118.9868 118.9769 122.0363</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">7 7 6 6 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 3 3 4 4 3 3 5 5 10 10 14 14 9 9 14 14 9 9 9 10 10 10 8 8 15 15 8 8 8 11 11 11 6 6 18 18 6 6 16 16 7 7 19 19 7 7 17 17 12 12 34 34 13 13 35 35 12 12 36 36 13 13 37 37 16 16 38 38 17 17 39 39 18 18 40 40 19 19 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">6 6 7 7 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">4 12 5 13 7 11 7 11 3 12 3 12 8 26 8 26 3 13 3 13 9 27 9 27 16 18 16 18 17 19 17 19 11 15 11 15 4 26 4 26 28 29 30 28 29 30 5 27 5 27 31 32 33 31 32 33 20 34 20 34 22 36 22 36 21 35 21 35 23 37 23 37 24 38 24 38 25 39 25 39 24 40 24 40 25 41 25 41 1 22 1 22 2 23 2 23 1 20 1 20 2 21 2 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">0.0037 -179.9979 -0.0032 -179.997 0.0009 180.0 -179.9974 0.0017 -0.0028 179.9992 179.9951 -0.0028 0.0054 -179.9896 -179.9923 0.0127 0.0014 179.9934 -179.9975 -0.0055 -0.006 179.9869 179.9928 -0.0143 -179.9494 0.0507 0.0485 -179.9514 -179.9464 0.0546 0.0619 -179.9371 0.0037 -179.9871 179.9881 -0.0028 -0.0081 179.9866 -179.9923 0.0025 179.8361 -60.0597 59.7291 -0.1795 119.9247 -120.2865 0.0035 -179.9892 179.9942 0.0015 59.8744 179.9815 -59.9145 -120.1165 -0.0094 120.0946 179.9995 -0.0031 -0.0006 179.9969 -179.9982 0.0023 0.0018 -179.9977 -179.9985 0.0036 0.0005 -179.9974 179.9978 -0.0019 -0.0012 179.9991 -0.0004 179.9995 -179.9979 0.002 0.0 -179.9992 179.9979 -0.0013 -0.002 179.9976 179.9975 -0.0029 0.0014 -179.9974 -179.9989 0.0024 179.9984 0.0002 -0.0015 -179.9997 -179.9982 0.0003 0.001 179.9994 -179.9972 0.001 0.0032 -179.9986 179.9975 -0.0009 -0.0037 179.9979</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">231</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 18145 NPrTT= 91522 LenC2= 14621 LenP2D= 45228.</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= 298 RedAO= T EigKep= 1.84D-04 NBF= 298</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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 5 out of a maximum of 231</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="117">0.00835 0.00835 0.01413 0.01426 0.01431 0.01475 0.01592 0.01712 0.01720 0.01780 0.01809 0.01809 0.01843 0.01948 0.01970 0.01994 0.01994 0.02052 0.02053 0.02068 0.02069 0.02093 0.02110 0.02110 0.02125 0.02125 0.02134 0.02134 0.02140 0.02140 0.02144 0.02144 0.02153 0.02223 0.07172 0.07172 0.07185 0.07187 0.13484 0.15561 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16021 0.16057 0.16072 0.17162 0.22000 0.22005 0.22971 0.23215 0.23551 0.23976 0.24000 0.24715 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.26520 0.28821 0.31940 0.32934 0.32989 0.32993 0.33720 0.33720 0.33721 0.33766 0.33898 0.34010 0.34251 0.34394 0.34593 0.34596 0.34679 0.34738 0.34793 0.34797 0.34810 0.34825 0.36443 0.38004 0.38282 0.38867 0.39513 0.40853 0.41305 0.41444 0.41631 0.41793 0.42489 0.43417 0.44765 0.45249 0.45313 0.45875 0.45968 0.46164 0.46182 0.46474 0.48676 0.49657 0.51244 0.51828</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.50039798D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00178981 0.00000086</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000049 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="221">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="221">3.44497 3.44497 2.66305 2.66305 2.76491 2.67545 2.70494 2.67544 2.70494 2.74809 2.74809 2.75587 2.63859 2.86705 2.63859 2.86705 2.06559 2.06559 2.69721 2.70127 2.69720 2.70127 2.08408 2.09189 2.09181 2.09186 2.08408 2.09183 2.66142 2.06303 2.66142 2.06303 2.65789 2.06582 2.65788 2.06582 2.66120 2.06709 2.66120 2.06710 2.66336 2.06695 2.66336 2.06695 1.92322 1.87506 2.08078 2.32734 1.87507 2.08079 2.32733 1.87572 2.02060 2.38687 1.87571 2.02061 2.38686 2.09689 2.09001 2.09629 2.09689 2.09001 2.09629 2.10552 2.10903 2.06864 2.10551 2.10903 2.06864 2.13096 2.09620 2.05603 2.13096 2.09619 2.05603 1.94133 1.94839 1.94806 1.88065 1.88078 1.86074 1.94845 1.94133 1.94800 1.88069 1.86074 1.88075 2.11622 2.10565 2.06131 2.11622 2.10565 2.06131 2.11821 2.08070 2.08427 2.11821 2.08070 2.08427 2.07999 2.10202 2.10117 2.08000 2.10202 2.10117 2.07818 2.10430 2.10070 2.07818 2.10430 2.10070 2.08271 2.08275 2.11773 2.08271 2.08275 2.11772 0.00019 3.14148 -0.00022 -3.14136 -0.00005 3.14043 -3.14071 -0.00023 -0.00009 -3.14128 3.14039 -0.00080 0.00045 3.14142 -3.13992 0.00105 0.00016 3.14116 -3.14009 0.00090 -0.00020 -3.14092 3.13993 -0.00079 3.13983 -0.00197 -0.00218 3.13920 -3.13752 0.00423 0.00470 -3.13673 -0.00018 3.14069 -3.14114 -0.00027 -0.00025 -3.14123 3.14070 -0.00028 3.13982 -1.04203 1.03855 -0.00113 2.10020 -2.10241 0.00041 3.14115 -3.14046 0.00028 1.04021 -3.14156 -1.04037 -2.10210 -0.00068 2.10050 3.14134 -0.00039 -0.00005 3.14141 -3.14121 0.00029 0.00018 -3.14151 -3.14129 0.00079 0.00014 -3.14096 3.14119 -0.00018 -0.00025 3.14157 -0.00016 3.14137 3.14156 -0.00009 0.00013 -3.14129 3.14124 -0.00018 -0.00010 3.14151 3.14159 0.00002 0.00008 -3.14146 3.14146 -0.00009 -3.14149 0.00025 0.00016 -3.14128 3.14148 -0.00030 -0.00028 3.14112 -3.14157 -0.00012 0.00001 3.14145 -3.14159 0.00020 -0.00004 -3.14144</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="221">-0.00003 -0.00003 -0.00024 -0.00024 -0.00003 0.00010 0.00018 0.00010 0.00018 0.00010 0.00010 0.00003 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00006 -0.00003 -0.00006 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00008 -0.00001 0.00008 -0.00001 0.00008 0.00004 0.00008 0.00004 0.00003 -0.00003 0.00003 -0.00003 0.00006 -0.00003 0.00006 -0.00003 -0.00019 -0.00014 -0.00003 0.00017 -0.00014 -0.00003 0.00017 0.00023 -0.00029 0.00006 0.00023 -0.00029 0.00006 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00004 -0.00008 0.00005 0.00004 -0.00008 0.00005 0.00004 -0.00016 0.00012 0.00004 -0.00016 0.00012 0.00003 0.00003 0.00002 -0.00004 -0.00004 -0.00001 0.00003 0.00003 0.00003 -0.00004 -0.00001 -0.00004 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00004 -0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00005 0.00003 0.00003 -0.00005 0.00003 0.00003 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="221">0.00001 0.00001 0.00002 0.00002 -0.00011 0.00007 -0.00002 0.00007 -0.00002 -0.00020 -0.00020 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00004 -0.00003 0.00004 -0.00003 0.00004 0.00003 0.00003 0.00003 0.00004 0.00003 -0.00010 -0.00002 -0.00010 -0.00002 -0.00009 0.00004 -0.00009 0.00004 0.00005 0.00006 0.00005 0.00006 0.00005 0.00006 0.00005 0.00006 -0.00025 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00006 0.00018 -0.00029 0.00011 0.00018 -0.00029 0.00011 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00003 0.00003 0.00009 -0.00012 0.00003 0.00009 -0.00012 0.00012 -0.00014 0.00002 0.00012 -0.00014 0.00002 -0.00011 -0.00003 -0.00003 0.00009 0.00009 0.00000 -0.00003 -0.00011 -0.00003 0.00009 0.00000 0.00009 -0.00002 0.00014 -0.00012 -0.00002 0.00014 -0.00012 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00003 0.00006 -0.00005 -0.00002 0.00006 -0.00005 -0.00002 0.00009 -0.00007 -0.00002 0.00009 -0.00007 -0.00002 0.00005 0.00007 -0.00012 0.00005 0.00007 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00008 0.00008 0.00008 0.00008 -0.00009 -0.00010 -0.00009 -0.00010 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00005 -0.00004 -0.00001 -0.00006 0.00000 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="221">-0.00005 -0.00005 -0.00055 -0.00055 0.00003 0.00014 0.00037 0.00014 0.00037 0.00034 0.00034 0.00004 -0.00006 -0.00005 -0.00006 -0.00005 -0.00007 -0.00007 -0.00013 -0.00013 -0.00013 -0.00013 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00023 0.00000 0.00023 0.00000 0.00021 0.00007 0.00021 0.00007 -0.00003 -0.00013 -0.00003 -0.00013 0.00005 -0.00013 0.00005 -0.00013 -0.00060 -0.00038 -0.00009 0.00047 -0.00038 -0.00009 0.00047 0.00068 -0.00075 0.00008 0.00068 -0.00076 0.00008 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00010 -0.00046 0.00036 0.00010 -0.00045 0.00036 0.00003 -0.00046 0.00043 0.00004 -0.00046 0.00043 0.00023 0.00018 0.00017 -0.00031 -0.00033 0.00002 0.00017 0.00023 0.00017 -0.00032 0.00002 -0.00032 -0.00020 -0.00020 0.00040 -0.00020 -0.00020 0.00040 -0.00014 -0.00020 0.00034 -0.00014 -0.00020 0.00034 -0.00024 0.00009 0.00016 -0.00024 0.00009 0.00016 -0.00031 0.00017 0.00014 -0.00031 0.00017 0.00014 -0.00021 -0.00025 0.00046 -0.00021 -0.00025 0.00046 0.00007 0.00006 -0.00009 -0.00006 -0.00003 -0.00017 0.00012 -0.00003 -0.00002 0.00000 -0.00020 -0.00018 -0.00002 -0.00015 0.00017 0.00005 0.00008 0.00003 0.00025 0.00020 0.00006 0.00018 -0.00013 -0.00001 -0.00090 -0.00086 -0.00092 -0.00088 0.00108 0.00104 0.00113 0.00109 -0.00001 -0.00006 0.00008 0.00002 0.00004 0.00016 -0.00005 0.00007 0.00021 0.00009 0.00036 0.00030 0.00018 0.00044 -0.00005 -0.00016 0.00001 -0.00010 0.00019 0.00006 -0.00007 0.00013 0.00000 -0.00013 -0.00001 -0.00015 -0.00005 -0.00019 0.00000 -0.00001 0.00004 0.00003 0.00001 0.00019 0.00005 0.00023 -0.00001 0.00001 -0.00005 -0.00003 0.00001 -0.00003 0.00016 0.00011 -0.00002 0.00003 -0.00019 -0.00013 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00007 0.00000 -0.00003 -0.00005 -0.00008 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="221">3.44492 3.44492 2.66250 2.66250 2.76494 2.67558 2.70531 2.67558 2.70531 2.74843 2.74843 2.75590 2.63853 2.86700 2.63853 2.86700 2.06552 2.06552 2.69707 2.70114 2.69707 2.70114 2.08410 2.09189 2.09182 2.09187 2.08410 2.09184 2.66165 2.06303 2.66165 2.06303 2.65809 2.06589 2.65809 2.06589 2.66117 2.06697 2.66117 2.06697 2.66341 2.06682 2.66341 2.06682 1.92262 1.87469 2.08069 2.32781 1.87469 2.08069 2.32780 1.87639 2.01985 2.38695 1.87639 2.01985 2.38694 2.09688 2.08994 2.09636 2.09688 2.08995 2.09636 2.10561 2.10857 2.06900 2.10561 2.10857 2.06900 2.13099 2.09574 2.05646 2.13100 2.09573 2.05646 1.94156 1.94856 1.94823 1.88034 1.88046 1.86076 1.94861 1.94156 1.94817 1.88038 1.86077 1.88043 2.11603 2.10544 2.06172 2.11602 2.10544 2.06172 2.11807 2.08050 2.08461 2.11807 2.08050 2.08461 2.07975 2.10211 2.10132 2.07976 2.10211 2.10132 2.07787 2.10447 2.10084 2.07787 2.10447 2.10084 2.08250 2.08250 2.11818 2.08250 2.08250 2.11818 0.00026 3.14154 -0.00031 -3.14142 -0.00008 3.14026 -3.14059 -0.00026 -0.00011 -3.14128 3.14019 -0.00099 0.00043 3.14127 -3.13975 0.00109 0.00024 3.14119 -3.13985 0.00111 -0.00014 -3.14074 3.13980 -0.00080 3.13893 -0.00283 -0.00310 3.13831 -3.13644 0.00527 0.00583 -3.13564 -0.00019 3.14063 -3.14106 -0.00024 -0.00021 -3.14107 3.14065 -0.00020 3.14003 -1.04194 1.03890 -0.00083 2.10038 -2.10197 0.00036 3.14099 -3.14045 0.00018 1.04040 -3.14150 -1.04044 -2.10197 -0.00068 2.10037 3.14132 -0.00055 -0.00009 3.14122 -3.14120 0.00028 0.00022 -3.14148 -3.14128 0.00098 0.00020 -3.14073 3.14118 -0.00017 -0.00030 3.14154 -0.00015 3.14134 -3.14147 0.00003 0.00011 -3.14126 3.14105 -0.00032 -0.00010 3.14150 -3.14158 0.00002 0.00009 -3.14144 3.14143 -0.00009 -3.14149 0.00028 0.00020 -3.14122 3.14149 -0.00033 -0.00033 3.14104 -3.14157 -0.00015 0.00002 3.14143 -3.14158 0.00024 -0.00006 -3.14142</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">0.000289 0.000063 0.005852 0.001790</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.374824e-06</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="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 3 3 4 4 4 5 5 6 7 8 8 8 9 9 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">24 25 6 7 5 6 10 7 11 12 13 9 10 14 11 15 26 27 16 18 17 19 28 29 30 31 32 33 20 34 21 35 22 36 23 37 24 38 25 39 24 40 25 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.823 1.823 1.4092 1.4092 1.4631 1.4158 1.4314 1.4158 1.4314 1.4542 1.4542 1.4583 1.3963 1.5172 1.3963 1.5172 1.0931 1.0931 1.4273 1.4295 1.4273 1.4295 1.1029 1.107 1.1069 1.107 1.1028 1.107 1.4084 1.0917 1.4084 1.0917 1.4065 1.0932 1.4065 1.0932 1.4082 1.0939 1.4082 1.0939 1.4094 1.0938 1.4094 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">6 5 5 6 4 4 7 3 3 4 3 3 5 9 9 10 8 8 11 4 4 8 5 5 9 6 6 16 7 7 17 8 8 8 28 28 29 9 9 9 31 31 32 12 12 20 13 13 21 12 12 22 13 13 23 16 16 24 17 17 25 18 18 24 19 19 25 1 1 20 2 2 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">7 6 10 10 7 11 11 4 12 12 5 13 13 10 14 14 11 15 15 8 26 26 9 27 27 16 18 18 17 19 19 28 29 30 29 30 30 31 32 33 32 33 33 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 24 40 40 25 41 41 20 22 22 21 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">110.1923 107.4332 119.22 133.3467 107.4334 119.2203 133.3463 107.4706 115.7719 136.7575 107.4706 115.7722 136.7573 120.1427 119.7487 120.1086 120.1427 119.7489 120.1083 120.6372 120.8383 118.5245 120.6371 120.8384 118.5245 122.0948 120.1032 117.8021 122.095 120.103 117.802 111.2302 111.6344 111.6158 107.7535 107.761 106.6124 111.6377 111.23 111.6121 107.7558 106.6127 107.7589 121.2507 120.6448 118.1045 121.2506 120.6448 118.1046 121.3644 119.2154 119.4201 121.3646 119.2153 119.4201 119.1749 120.437 120.3881 119.1751 120.4369 120.388 119.0711 120.5676 120.3614 119.0711 120.5677 120.3613 119.3302 119.333 121.3368 119.3303 119.3331 121.3367</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="103">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">7 7 6 6 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 3 3 4 4 3 3 5 5 10 10 14 14 9 9 14 14 9 9 9 10 10 10 8 8 15 15 8 8 8 11 11 11 6 6 18 18 6 6 16 16 7 7 19 19 7 7 17 17 12 12 34 34 13 13 35 35 12 12 36 36 13 13 37 37 16 16 38 38 17 17 39 39 18 18 40 40 19 19 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">6 6 7 7 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">4 12 5 13 7 11 7 11 3 12 3 12 8 26 8 26 3 13 3 13 9 27 9 27 16 18 16 18 17 19 17 19 11 15 11 15 4 26 4 26 28 29 30 28 29 30 5 27 5 27 31 32 33 31 32 33 20 34 20 34 22 36 22 36 21 35 21 35 23 37 23 37 24 38 24 38 25 39 25 39 24 40 24 40 25 41 25 41 1 22 1 22 2 23 2 23 1 20 1 20 2 21 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">0.0109 179.9935 -0.0126 -179.9866 -0.0026 179.9335 -179.9493 -0.0133 -0.005 -179.9821 179.9311 -0.046 0.0261 179.99 -179.904 0.0599 0.0091 179.975 -179.9141 0.0517 -0.0114 -179.9614 179.9047 -0.0453 179.8993 -0.1131 -0.125 179.8627 -179.7667 0.2426 0.2694 -179.7212 -0.0106 179.9482 -179.974 -0.0153 -0.0144 -179.9792 179.9489 -0.0159 179.8985 -59.7041 59.5043 -0.0649 120.3324 -120.4591 0.0234 179.9745 -179.9352 0.0159 59.5996 -179.9979 -59.6089 -120.4416 -0.0391 120.3499 179.9853 -0.0226 -0.0027 179.9895 -179.9779 0.0166 0.0103 -179.9952 -179.9828 0.0455 0.0081 -179.9637 179.9768 -0.0105 -0.0142 179.9984 -0.0094 179.9873 -180.0017 -0.0051 0.0074 -179.9828 179.9798 -0.0104 -0.0057 179.9955 -180.0001 0.001 0.0048 -179.9924 179.9921 -0.0051 -179.9941 0.0143 0.0093 -179.9823 179.9937 -0.0174 -0.0161 179.9728 -179.9985 -0.0069 0.0004 179.9919 -179.9997 0.0113 -0.0025</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="6.360722"
                                 y3="2.963399"
                                 z3="-0.121735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.359227"
                                 y3="2.966995"
                                 z3="-0.122074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.000176"
                                 y3="0.944661"
                                 z3="-0.063144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.72738"
                                 y3="-1.214424"
                                 z3="-0.000527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.728257"
                                 y3="-1.214009"
                                 z3="-0.000494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.132017"
                                 y3="0.11333"
                                 z3="-0.03902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.132136"
                                 y3="0.113977"
                                 z3="-0.038989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.731432"
                                 y3="-3.634526"
                                 z3="0.069427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.733688"
                                 y3="-3.634105"
                                 z3="0.069518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.430215"
                                 y3="-2.461036"
                                 z3="0.035543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.431801"
                                 y3="-2.460217"
                                 z3="0.035644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.403543"
                                 y3="0.809384"
                                 z3="-0.059218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.403268"
                                 y3="0.810749"
                                 z3="-0.05927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.454988"
                                 y3="-4.941934"
                                 z3="0.10743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.457988"
                                 y3="-4.941101"
                                 z3="0.107548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.607253"
                                 y3="0.079218"
                                 z3="-0.039107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.607392"
                                 y3="0.08133"
                                 z3="-0.03692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.443628"
                                 y3="2.21798"
                                 z3="-0.099016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.442555"
                                 y3="2.219299"
                                 z3="-0.101407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.834839"
                                 y3="0.742681"
                                 z3="-0.058377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.834601"
                                 y3="0.745484"
                                 z3="-0.056276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.665939"
                                 y3="2.888751"
                                 z3="-0.118516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.664487"
                                 y3="2.890759"
                                 z3="-0.120998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.84523"
                                 y3="2.138827"
                                 z3="-0.097832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.844202"
                                 y3="2.141568"
                                 z3="-0.098062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.52052"
                                 y3="-2.433864"
                                 z3="0.034898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.522092"
                                 y3="-2.432419"
                                 z3="0.035092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.546516"
                                 y3="-4.822585"
                                 z3="0.10098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.200954"
                                 y3="-5.512893"
                                 z3="1.012262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.196535"
                                 y3="-5.567147"
                                 z3="-0.759482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.201759"
                                 y3="-5.5138"
                                 z3="1.010647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.549452"
                                 y3="-4.821031"
                                 z3="0.104463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.202407"
                                 y3="-5.564971"
                                 z3="-0.761194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.580913"
                                 y3="-1.013677"
                                 z3="-0.008179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.581669"
                                 y3="-1.011529"
                                 z3="-0.004182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.50888"
                                 y3="2.782139"
                                 z3="-0.114514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.507489"
                                 y3="2.782878"
                                 z3="-0.118662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.769239"
                                 y3="0.181609"
                                 z3="-0.042919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.769319"
                                 y3="0.184992"
                                 z3="-0.039085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.701997"
                                 y3="3.977892"
                                 z3="-0.14933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.699928"
                                 y3="3.979868"
                                 z3="-0.153619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                        </bondArray>
                        <formula concise="C22H16Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.14079999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H16Cl2O/c1-13-11-19-20(12-14(13)2)22(16-5-9-18(24)10-6-16)25-21(19)15-3-7-17(23)8-4-15/h3-12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,18,17,19,20,22,21,23,10,11,8,9,12,13,24,25,4,5,6,7,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClClOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;;s8;s4s8;s5s9;s6;s7;s8;s9;s12;s13;s12;s13;s16;s17;s18;s19;s1s20s22;s2s21s23;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 12.719950 0.000000 6.673476 6.673478 0.000000 7.014516 8.229158 2.279121 0.000000 8.229159 7.014513 2.279122 1.455637 0.000000 5.955593 8.016797 1.404549 1.388576 2.285592 0.000000 8.016793 5.955594 1.404546 2.285591 1.388577 2.264153 0.000000 8.675141 9.689902 4.639102 2.421116 2.827452 3.770763 4.187591 0.000000 9.689907 8.675132 4.639101 2.827452 2.421115 4.187589 3.770763 1.465120 0.000000 7.332062 9.495461 3.695067 1.431544 2.493066 2.592652 3.633440 1.366208 2.461650 0.000000 9.495462 7.332055 3.695066 2.493065 1.431543 3.633439 2.592652 2.461650 1.366207 2.862016 0.000000 4.505880 9.024709 2.407174 2.628453 3.729040 1.449716 3.603474 4.749825 5.440899 3.413502 5.040749 0.000000 9.024706 4.505880 2.407175 3.729039 2.628452 3.603477 1.449717 5.440899 4.749822 5.040750 3.413499 4.806811 0.000000 9.306612 11.120512 6.066100 3.799395 4.321531 5.067687 5.681275 1.494755 2.549933 2.482063 3.807574 5.831397 6.928729 0.000000 11.120518 9.306603 6.066100 4.321532 3.799394 5.681275 5.067688 2.549932 1.494756 3.807575 2.482064 6.928731 5.831394 2.912976 0.000000 3.988348 10.376746 3.709525 3.157320 4.524442 2.475471 4.739516 4.698300 5.713522 3.346335 5.643260 1.408000 6.054908 5.464951 7.133146 0.000000 10.376744 3.988347 3.709525 4.524439 3.157317 4.739517 2.475472 5.713518 4.698293 5.643258 3.346330 6.054907 1.408001 7.133142 5.464945 7.214646 0.000000 3.987454 8.834694 2.755555 3.838829 4.674303 2.480620 4.149279 6.100149 6.661129 4.789395 6.076398 1.409728 5.047205 7.230795 8.155839 2.435552 6.417474 0.000000 8.834692 3.987455 2.755558 4.674304 3.838829 4.149285 2.480620 6.661129 6.100146 6.076400 4.789392 5.047208 1.409728 8.155839 7.230793 6.417477 2.435552 4.886184 0.000000 2.695166 11.413095 4.838883 4.550256 5.897459 3.755975 6.000036 6.001185 7.083862 4.675905 7.038336 2.432211 7.238427 6.615567 8.481308 1.395536 8.468123 2.809991 7.425814 0.000000 11.413093 2.695167 4.838883 5.897455 4.550251 6.000037 3.755975 7.083856 6.001176 7.038332 4.675897 7.238427 2.432211 8.481300 6.615558 8.468123 1.395535 7.425812 2.809991 9.669441 0.000000 2.695819 10.025472 4.149743 5.048276 6.012947 3.758995 5.543214 7.155403 7.870179 5.800208 7.390682 2.433296 6.415363 8.139962 9.360145 2.811268 7.796769 1.394402 6.145092 2.444496 8.766792 0.000000 10.025472 2.695818 4.149747 6.012947 5.048276 5.543220 3.758995 7.870179 7.155399 7.390684 5.800204 6.415366 2.433295 9.360143 8.139957 7.796773 2.811267 6.145094 1.394403 8.766795 2.444496 7.330427 0.000000 1.725458 11.235048 4.990169 5.311351 6.504978 4.230136 6.311290 7.091045 8.029886 5.730520 7.782682 2.780422 7.369261 7.853219 9.481462 2.403752 8.699645 2.402906 7.288230 1.396742 9.779686 1.397691 8.542905 0.000000 11.235047 1.725459 4.990171 6.504977 5.311348 6.311294 4.230136 8.029882 7.091037 7.782681 5.730513 7.369263 2.780421 9.481457 7.853211 8.699647 2.403751 7.288231 2.402907 9.779688 1.396742 8.542904 1.397691 9.689432 0.000000 6.625868 10.394413 4.216180 2.168788 3.470425 2.902000 4.454082 2.154905 3.468666 1.090644 3.952409 3.246721 5.897463 2.725992 4.703195 2.738986 6.624399 4.654406 6.804603 3.931312 8.013387 5.446627 8.162734 5.131413 8.671297 0.000000 10.394413 6.625857 4.216178 3.470425 2.168786 4.454082 2.901999 3.468668 2.154907 3.952411 1.090645 5.897462 3.246716 4.703197 2.725996 6.624402 2.738977 6.804599 4.654400 8.013391 3.931299 8.162731 5.446619 8.671297 5.131402 5.042612 0.000000 8.672907 11.833832 6.306497 4.042077 4.874039 5.136503 6.158061 2.169564 3.489013 2.612915 4.627316 5.636061 7.500700 1.098052 4.006263 5.017216 7.870069 7.044156 8.632492 6.019469 9.247108 7.795254 9.905630 7.333817 10.156858 2.389776 5.604286 0.000000 9.987827 11.417161 6.655702 4.441492 4.819537 5.724014 6.181432 2.153521 2.856825 3.212534 4.147772 6.524222 7.357108 1.099658 2.866256 6.177974 7.450926 7.908576 8.619873 7.313248 8.759965 8.828501 9.776408 8.547624 9.816695 3.489544 4.930036 1.765644 0.000000 9.992285 11.416103 6.657312 4.443233 4.819823 5.726347 6.181989 2.153703 2.854760 3.214747 4.146491 6.527433 7.357067 1.099648 2.861847 6.181581 7.450175 7.911995 8.620022 7.317290 8.758905 8.832384 9.776163 8.551771 9.815919 3.493056 4.928088 1.765564 1.772580 0.000000 11.416493 9.990316 6.656530 4.819615 4.442388 6.181659 5.725247 2.855660 2.153617 4.146985 3.213708 7.357001 6.525969 2.863763 1.099648 7.450532 6.179801 8.619781 7.910566 8.759388 7.315361 9.776112 8.830757 9.816186 8.549929 4.928839 3.491403 3.918525 2.402714 2.981278 0.000000 11.833838 8.672892 6.306497 4.874040 4.042076 6.158061 5.136503 3.489014 2.169565 4.627318 2.612915 7.500702 5.636056 4.006266 1.098053 7.870074 5.017207 8.632493 7.044150 9.247116 6.019454 9.905632 7.795245 10.156863 7.333804 5.604286 2.389776 5.095969 3.920245 3.916058 1.765609 0.000000 11.416783 9.989780 6.656485 4.819746 4.442336 6.181761 5.725117 2.855921 2.153607 4.147276 3.213576 7.357177 6.525685 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5.174511 3.397846 6.385315 5.315301 6.592627 7.678213 8.376873 8.379983 8.799782 8.621265 8.800200 4.325835 6.349628 0.000000 7.870282 4.855231 2.378062 4.581159 4.073852 3.754973 2.696344 6.799354 6.466208 6.012696 5.245911 4.381140 2.166850 8.276479 7.727449 5.785905 3.422665 3.991343 1.091910 6.662669 3.901864 5.174511 2.159695 6.385317 3.397846 6.592635 5.315297 8.621268 8.799686 8.800302 8.378763 7.678210 8.378097 6.349636 4.325836 3.016372 0.000000 2.845069 12.444450 5.819342 5.231735 6.645826 4.637726 6.901708 6.320997 7.540582 5.081029 7.670749 3.423781 8.196704 6.699706 8.859888 2.164413 9.377169 3.899954 8.461038 1.090020 10.618830 3.429024 9.815334 2.165066 10.793035 4.171442 8.693986 5.953873 7.376313 7.380466 9.063250 9.708179 9.063275 2.493729 9.426800 4.991847 7.728073 0.000000 12.444447 2.845069 5.819343 6.645822 5.231730 6.901708 4.637727 7.540574 6.320987 7.670745 5.081021 8.196703 3.423781 8.859879 6.699694 9.377169 2.164412 8.461036 3.899955 10.618830 1.090020 9.815331 3.429024 10.793034 2.165066 8.693981 4.171430 9.708170 9.063991 9.062516 7.378399 5.953857 7.378360 9.426802 2.493731 7.728069 4.991847 11.538559 0.000000 2.845835 10.111918 4.786585 5.985870 6.826796 4.642392 6.189576 8.174412 8.812814 6.830444 8.236464 3.425426 6.878457 9.202080 10.307273 3.901382 8.283900 2.164097 6.391437 3.429022 9.128561 1.090173 7.446324 2.166055 8.741409 6.522303 8.936743 8.879538 9.883295 9.887234 10.746376 10.796577 10.746804 4.995032 8.829903 2.498159 5.344880 4.323954 10.203140 0.000000 10.111919 2.845835 4.786589 6.826797 5.985870 6.189583 4.642393 8.812814 8.174409 8.236467 6.830440 6.878462 3.425426 10.307272 9.202075 8.283905 3.901382 6.391440 2.164097 9.128565 3.429023 7.446326 1.090174 8.741411 2.166056 8.936748 6.522295 10.796576 10.746648 10.746530 9.885651 8.879528 9.884873 8.829909 4.995034 5.344882 2.498158 10.203144 4.323954 7.401927 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2133034 0.0974460 0.0669446</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-9.96081 -9.96081 -9.92970 -9.92969 -9.92409 -9.92390 -9.92131 -9.92111 -9.91916 -9.91916 -9.91820 -9.91819 -9.91774 -9.91773 -9.91439 -9.91438 -9.91386 -9.91385 -9.89904 -9.89902 -9.18778 -9.18778 -7.01298 -7.01298 -6.99976 -6.99976 -6.99912 -6.99912 -1.03215 -0.83259 -0.83194 -0.80362 -0.78839 -0.77929 -0.74204 -0.73059 -0.70905 -0.69709 -0.69662 -0.68667 -0.65203 -0.65049 -0.62835 -0.57815 -0.57253 -0.56902 -0.56187 -0.54632 -0.53244 -0.51598 -0.49232 -0.47509 -0.45715 -0.44523 -0.44123 -0.42937 -0.42619 -0.42171 -0.41938 -0.40552 -0.40333 -0.40053 -0.39538 -0.38890 -0.38462 -0.38394 -0.36776 -0.36578 -0.36035 -0.35643 -0.35605 -0.33989 -0.33751 -0.33429 -0.32426 -0.31949 -0.31852 -0.31770 -0.31750 -0.29983 -0.29805 -0.27178 -0.27164 -0.26391 -0.24433 -0.24366 -0.23705 -0.23111 -0.22222 -0.16776</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.09738 -0.05178 -0.05023 -0.04484 -0.04288 0.00678 0.02161 0.02273 0.02464 0.06496 0.07212 0.07271 0.08453 0.09368 0.10481 0.10622 0.11087 0.11261 0.12034 0.12393 0.12927 0.13692 0.13742 0.13906 0.14598 0.15618 0.15747 0.16150 0.16902 0.16931 0.18852 0.18959 0.19128 0.19756 0.19838 0.20206 0.22314 0.22370 0.22947 0.23494 0.24364 0.24921 0.24986 0.25484 0.26188 0.26192 0.26986 0.28012 0.28377 0.28508 0.29238 0.30267 0.30294 0.30385 0.30967 0.31291 0.31863 0.32488 0.32613 0.33583 0.34379 0.35112 0.35269 0.35283 0.35354 0.35810 0.36339 0.36889 0.37464 0.37693 0.38047 0.38974 0.39217 0.40094 0.40254 0.40297 0.40991 0.41162 0.42069 0.42151 0.42366 0.42724 0.43001 0.43185 0.43574 0.43650 0.45078 0.46965 0.47305 0.48244 0.49202 0.49229 0.50344 0.50739 0.51369 0.51391 0.52799 0.53170 0.56423 0.57729 0.58043 0.58297 0.59440 0.60866 0.61271 0.62534 0.63057 0.63412 0.64672 0.65529 0.67191 0.67932 0.68555 0.69138 0.70633 0.71487 0.72546 0.73959 0.75188 0.78005 0.78167 0.78463 0.78762 0.81583 0.81644 0.83849 0.84355 0.86191 0.86878 0.89196 0.91146 0.92003 0.93530 0.95844 0.98154 0.98708 0.99942 1.00662 1.00795 1.01497 1.03229 1.03641 1.04334 1.06200 1.06824 1.09584 1.09807 1.10329 1.13026 1.13703 1.13825 1.15093 1.15865 1.19877 1.20274 1.21369 1.22016 1.26332 1.26358 1.28564 1.32554 1.33549 1.34091 1.36546 1.40366 1.42497 1.47110 1.53546 1.60850 1.80731 5.87086 5.87106 5.90492 5.90589 5.90674 5.90760 8.85329 8.86259 22.24132 22.39838 22.43314 22.48733 22.51429 22.56428 22.56681 22.57322 22.59032 22.60436 22.61363 22.65518 22.66032 22.70283 22.71139 22.71997 22.74305 22.77246 22.77388 22.79959 22.81280 22.86029 41.54288 217.76897 217.77933</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="298">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             rows="298">0.74381 1.22405 0.97429 1.01001 1.08635 0.92495 1.78789 1.79895 1.80223 0.22796 0.22721 0.22766 0.74062 0.87987 0.91362 0.62337 0.85480 0.96470 0.74381 1.22405 0.97429 1.01001 1.08635 0.92495 1.78790 1.79894 1.80223 0.22796 0.22721 0.22766 0.74074 0.87974 0.91362 0.62357 0.85460 0.96470 1.13236 0.85925 0.95212 0.90666 1.00196 1.20873 1.21755 0.18963 0.36770 0.45244 1.17423 0.81374 0.74610 0.43677 0.90810 0.92905 0.81880 -0.14474 -0.07614 0.22488 1.17423 0.81374 0.74610 0.43676 0.90812 0.92903 0.81881 -0.14475 -0.07613 0.22489 1.17431 0.81363 0.76073 0.39451 0.81432 0.87533 0.87708 -0.03948 0.01128 0.22050 1.17431 0.81363 0.76073 0.39451 0.81418 0.87547 0.87708 -0.03938 0.01117 0.22051 1.17436 0.81382 0.75424 0.39589 0.90493 0.92538 0.76482 -0.26428 -0.09407 0.20246 1.17436 0.81382 0.75424 0.39589 0.90492 0.92540 0.76483 -0.26425 -0.09408 0.20245 1.17430 0.81386 0.74658 0.56631 0.94062 0.91813 0.78595 0.20976 0.22103 0.25239 1.17430 0.81386 0.74658 0.56631 0.94060 0.91815 0.78595 0.20979 0.22099 0.25240 1.17428 0.81382 0.75477 0.42163 0.91394 0.92937 0.79678 -0.15883 -0.23967 0.21108 1.17428 0.81382 0.75477 0.42163 0.91395 0.92934 0.79679 -0.15893 -0.23952 0.21102 1.17415 0.81426 0.72276 0.73589 0.92427 0.90220 0.92615 0.23584 0.18253 0.22419 1.17415 0.81426 0.72276 0.73589 0.92423 0.90223 0.92615 0.23580 0.18259 0.22418 1.17432 0.81395 0.75034 0.54037 0.91931 0.94464 0.77057 0.01507 0.16500 0.24593 1.17432 0.81395 0.75034 0.54037 0.91931 0.94463 0.77059 0.01509 0.16498 0.24592 1.17433 0.81398 0.75064 0.54318 0.94957 0.92069 0.76111 0.12634 0.09214 0.23348 1.17433 0.81398 0.75064 0.54318 0.94959 0.92066 0.76112 0.12644 0.09206 0.23347 1.17434 0.81402 0.74886 0.52916 0.95095 0.90851 0.77523 0.16796 -0.04272 0.22790 1.17434 0.81402 0.74886 0.52916 0.95097 0.90848 0.77524 0.16805 -0.04279 0.22788 1.17435 0.81403 0.74985 0.53354 0.90951 0.95007 0.77302 -0.08087 0.16712 0.22878 1.17435 0.81403 0.74985 0.53354 0.90949 0.95007 0.77304 -0.08093 0.16718 0.22877 1.17436 0.81396 0.75266 0.61764 0.83123 0.92678 0.84162 -0.05471 0.01132 0.25359 1.17436 0.81396 0.75266 0.61764 0.83131 0.92668 0.84163 -0.05467 0.01131 0.25356 0.52227 0.25135 0.52227 0.25135 0.51410 0.24584 0.51087 0.26034 0.51089 0.26048 0.51088 0.26042 0.51410 0.24584 0.51088 0.26040 0.52054 0.27163 0.52054 0.27163 0.51446 0.22444 0.51446 0.22444 0.51433 0.23137 0.51433 0.23137 0.51414 0.23049 0.51414 0.23049</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0012 -4.0951 0.1199</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0968</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-171.4443 -138.6539 -165.8449</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0094 -0.0083 -0.6471</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.7966 19.9938 -7.1972 0.0094 -0.0083 -0.6471</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0812 -137.3065 20.9502 0.0626 -152.1121 10.5581 0.0036 -35.8689 6.8692 0.0390</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13436.3743 -5919.0846 -200.2919 0.9924 -0.4408 1.1913 78.0339 0.0337 96.7920 -3343.4212 -2253.2637 -1133.3384 37.1123 0.1675 0.3080</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="6.444574"
                                 y3="3.15296"
                                 z3="-0.12879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.442972"
                                 y3="3.156594"
                                 z3="-0.129069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.000165"
                                 y3="0.896607"
                                 z3="-0.059982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.731118"
                                 y3="-1.259795"
                                 z3="0.003009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.73201"
                                 y3="-1.259377"
                                 z3="0.003052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.155663"
                                 y3="0.090263"
                                 z3="-0.036388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.15579"
                                 y3="0.090922"
                                 z3="-0.036259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.72802"
                                 y3="-3.715554"
                                 z3="0.071811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.730322"
                                 y3="-3.715142"
                                 z3="0.071593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.429517"
                                 y3="-2.508747"
                                 z3="0.038253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.431127"
                                 y3="-2.507933"
                                 z3="0.038047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.423752"
                                 y3="0.801801"
                                 z3="-0.057502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.423478"
                                 y3="0.803172"
                                 z3="-0.05739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.480461"
                                 y3="-5.032507"
                                 z3="0.107808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.483524"
                                 y3="-5.031677"
                                 z3="0.107012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.676929"
                                 y3="0.11898"
                                 z3="-0.035431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.677038"
                                 y3="0.121154"
                                 z3="-0.032403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.443591"
                                 y3="2.230421"
                                 z3="-0.102013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.442514"
                                 y3="2.231708"
                                 z3="-0.104836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.894736"
                                 y3="0.826075"
                                 z3="-0.056755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.894443"
                                 y3="0.828937"
                                 z3="-0.053845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.654602"
                                 y3="2.945404"
                                 z3="-0.123746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.653119"
                                 y3="2.947373"
                                 z3="-0.126681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.870721"
                                 y3="2.233427"
                                 z3="-0.100889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.869638"
                                 y3="2.236177"
                                 z3="-0.100994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.522136"
                                 y3="-2.53992"
                                 z3="0.038929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.523763"
                                 y3="-2.538491"
                                 z3="0.038311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.571191"
                                 y3="-4.869562"
                                 z3="0.101701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.231986"
                                 y3="-5.619917"
                                 z3="1.012581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.229337"
                                 y3="-5.669531"
                                 z3="-0.761932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.234292"
                                 y3="-5.620337"
                                 z3="1.010747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.57416"
                                 y3="-4.868058"
                                 z3="0.102404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.23386"
                                 y3="-5.667792"
                                 z3="-0.763829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.715934"
                                 y3="-0.971496"
                                 z3="-0.001249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.716656"
                                 y3="-0.969212"
                                 z3="0.004507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.496967"
                                 y3="2.776908"
                                 z3="-0.119562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.495583"
                                 y3="2.777583"
                                 z3="-0.124705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.847618"
                                 y3="0.2892"
                                 z3="-0.039212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.847627"
                                 y3="0.292676"
                                 z3="-0.033972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.65457"
                                 y3="4.038656"
                                 z3="-0.157889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.652473"
                                 y3="4.04055"
                                 z3="-0.163137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                        </bondArray>
                        <formula concise="C22H16Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.14079999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H16Cl2O/c1-13-11-19-20(12-14(13)2)22(16-5-9-18(24)10-6-16)25-21(19)15-3-7-17(23)8-4-15/h3-12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,18,17,19,20,22,21,23,10,11,8,9,12,13,24,25,4,5,6,7,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClClOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;;s8;s4s8;s5s9;s6;s7;s8;s9;s12;s13;s12;s13;s16;s17;s18;s19;s1s20s22;s2s21s23;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 12.887547 0.000000 6.828343 6.828348 0.000000 7.220343 8.425527 2.277791 0.000000 8.425524 7.220342 2.277789 1.463128 0.000000 6.112384 8.194525 1.409228 1.415785 2.320860 0.000000 8.194521 6.112386 1.409228 2.320862 1.415783 2.311453 0.000000 8.938440 9.934280 4.671100 2.456725 2.858185 3.831296 4.248491 0.000000 9.934290 8.938423 4.671097 2.858188 2.456722 4.248494 3.831289 1.458342 0.000000 7.565291 9.700525 3.694474 1.431393 2.496871 2.614464 3.667103 1.396283 2.474147 0.000000 9.700526 7.565276 3.694469 2.496874 1.431391 3.667103 2.614456 2.474147 1.396283 2.860644 0.000000 4.658330 9.174365 2.425442 2.668117 3.769742 1.454229 3.649510 4.826875 5.510682 3.457947 5.081689 0.000000 9.174364 4.658333 2.425445 3.769743 2.668113 3.649511 1.454229 5.510673 4.826860 5.081686 3.457931 4.847231 0.000000 9.576026 11.397293 6.113414 3.847838 4.375216 5.135081 5.763688 1.517178 2.573776 2.525232 3.854307 5.912383 7.023047 0.000000 11.397308 9.575993 6.113409 4.375220 3.847834 5.763692 5.135071 2.573781 1.517179 3.854311 2.525230 7.023058 5.912360 2.963986 0.000000 4.107750 10.566375 3.758178 3.252738 4.619534 2.521430 4.832801 4.838514 5.842586 3.458502 5.744415 1.427300 6.138695 5.602036 7.292451 0.000000 10.566369 4.107753 3.758179 4.619536 3.252739 4.832801 2.521432 5.842579 4.838503 5.744413 3.458494 6.138692 1.427299 7.292440 5.602018 7.353968 0.000000 4.106052 8.934738 2.784089 3.889113 4.719551 2.498668 4.187758 6.190962 6.741926 4.848477 6.122503 1.429450 5.072218 7.329513 8.258570 2.446168 6.474252 0.000000 8.934742 4.106053 2.784095 4.719551 3.889105 4.187762 2.498665 6.741915 6.190941 6.122500 4.848455 5.072220 1.429450 8.258557 7.329481 6.474258 2.446167 4.886106 0.000000 2.796709 11.574980 4.895080 4.657267 6.001079 3.810840 6.095058 6.164774 7.230518 4.810177 7.151303 2.471103 7.318250 6.782871 8.661540 1.408364 8.600744 2.825304 7.470833 0.000000 11.574974 2.796711 4.895080 6.001081 4.657268 6.095058 3.810841 7.230511 6.164762 7.151300 4.810167 7.318247 2.471102 8.661528 6.782849 8.600745 1.408365 7.470825 2.825301 9.789180 0.000000 2.797687 10.099784 4.190053 5.123136 6.077715 3.795281 5.594246 7.278151 7.976752 5.892792 7.458531 2.472733 6.444891 8.272095 9.491438 2.827891 7.857332 1.406492 6.138773 2.456414 8.807411 0.000000 10.099786 2.797688 4.190057 6.077715 5.123129 5.594249 3.795279 7.976740 7.278129 7.458529 5.892771 6.444892 2.472735 9.491424 8.272061 7.857337 2.827892 6.138771 1.406492 8.807418 2.456413 7.307722 0.000000 1.823001 11.351330 5.050849 5.417537 6.603111 4.289402 6.396353 7.251356 8.172325 5.860841 7.887527 2.835329 7.433227 8.020674 9.654087 2.429055 8.805144 2.427132 7.313236 1.408248 9.865761 1.409389 8.553727 0.000000 11.351329 1.823002 5.050853 6.603114 5.417535 6.396357 4.289403 8.172316 7.251339 7.887525 5.860825 7.433227 2.835331 9.654073 8.020644 8.805148 2.429058 7.313231 2.427132 9.865766 1.408249 8.553724 1.409389 9.740360 0.000000 6.915384 10.623166 4.263782 2.201762 3.497219 2.964925 4.522623 2.145238 3.458424 1.093063 3.953392 3.344560 5.970313 2.702373 4.717923 2.899798 6.746566 4.773069 6.887441 4.119261 8.146376 5.603367 8.262662 5.321677 8.801648 0.000000 10.623164 6.915361 4.263775 3.497222 2.201762 4.522621 2.964916 3.458423 2.145237 3.953392 1.093063 5.970313 3.344537 4.717918 2.702367 6.746568 2.899786 6.887439 4.773038 8.146377 4.119246 8.262660 5.603337 8.801646 5.321654 5.045899 0.000000 8.911627 12.071768 6.315459 4.052904 4.894314 5.159714 6.206111 2.174834 3.497653 2.623146 4.647568 5.675513 7.559890 1.102850 4.057958 5.111460 7.997849 7.104051 8.695282 6.153394 9.393230 7.892927 9.994932 7.468691 10.290702 2.331004 5.603254 0.000000 10.268261 11.714756 6.718100 4.503418 4.887816 5.806231 6.278154 2.183032 2.892107 3.266147 4.210265 6.618448 7.467485 1.106980 2.922341 6.325426 7.625642 8.021104 8.740629 7.490663 8.958690 8.973574 9.927771 8.726696 10.009400 3.478343 4.954799 1.784994 0.000000 10.268199 11.711760 6.716976 4.503235 4.886874 5.805779 6.276802 2.182767 2.890443 3.266638 4.208769 6.618231 7.465609 1.106937 2.919167 6.326561 7.624746 8.019921 8.737496 7.491683 8.957240 8.972529 9.924362 8.726591 10.006725 3.479536 4.952732 1.785044 1.775209 0.000000 11.714704 10.269570 6.718699 4.888016 4.503966 6.278482 5.806967 2.891448 2.183064 4.209943 3.266795 7.467684 6.619407 2.920741 1.106966 7.625900 6.326128 8.740678 8.022402 8.958838 7.491542 9.927753 8.974973 10.009422 8.727917 4.954206 3.479388 3.983934 2.466279 3.035503 0.000000 12.071775 8.911584 6.315448 4.894313 4.052896 6.206109 5.159698 3.497656 2.174834 4.647569 2.623138 7.559894 5.675481 4.057958 1.102850 7.997854 5.111433 8.695286 7.104010 9.393236 6.153363 9.994938 7.892883 10.290708 7.468651 5.603256 2.330993 5.145351 3.985030 3.981962 1.785009 0.000000 11.711844 10.266818 6.716365 4.886677 4.502675 6.276479 5.805018 2.891108 2.182733 4.209095 3.265980 7.465431 6.617221 2.920767 1.106951 7.624510 6.325820 8.737471 8.018554 8.957117 7.490756 9.924409 8.971056 10.006731 8.725306 4.953333 3.478476 3.983055 3.039461 2.463198 1.775211 1.785032 0.000000 4.947008 10.966351 4.159351 2.998710 4.457252 2.771922 4.986346 4.057440 5.225140 2.755431 5.371630 2.194876 6.391008 4.636921 6.597814 1.091709 7.473345 3.446923 6.942458 2.150330 8.796756 3.919295 8.347228 3.408078 9.165760 1.971477 6.433572 4.063983 5.367091 5.369668 6.865901 7.399947 6.865652 0.000000 10.966342 4.947012 4.159351 4.457256 2.998717 4.986346 2.771927 5.225138 4.057440 5.371629 2.755436 6.391005 2.194877 6.597807 4.636917 7.473343 1.091710 6.942451 3.446924 8.796753 2.150332 8.347221 3.919297 9.165754 3.408082 6.433570 1.971490 7.399945 6.865444 6.866095 5.367272 4.063973 5.369475 7.432592 0.000000 4.961887 7.949018 2.404058 4.110537 4.612479 2.709514 3.776053 6.540639 6.866153 5.288440 6.043849 2.182620 4.389691 7.812741 8.361139 3.438589 5.816437 1.093185 3.977055 3.918485 6.681993 2.164209 5.152911 3.417300 6.389553 5.417079 6.666682 7.724728 8.476947 8.475057 8.902308 8.664227 8.898620 4.357562 6.421111 0.000000 7.949026 4.961888 2.404063 4.612475 4.110524 3.776055 2.709507 6.866138 6.540614 6.043844 5.288414 4.389694 2.182618 8.361125 7.812706 5.816444 3.438586 3.977058 1.093185 6.682003 3.918481 5.152918 2.164208 6.389562 3.417299 6.666684 5.417045 8.664221 8.902306 8.898594 8.478360 7.724683 8.473567 6.421117 4.357560 2.992554 0.000000 2.926689 12.620960 5.878952 5.346002 6.759540 4.696171 7.006215 6.500820 7.701709 5.230116 7.798080 3.462073 8.287070 6.885799 9.059733 2.177356 9.526140 3.919143 8.514924 1.093859 10.755623 3.445560 9.865979 2.176730 10.892847 4.366790 8.836394 6.112909 7.571525 7.573461 9.283237 9.876421 9.282141 2.476868 9.646805 5.012316 7.753835 0.000000 12.620951 2.926689 5.878952 6.759542 5.346005 7.006215 4.696173 7.701703 6.500811 7.798077 5.230111 8.287066 3.462073 9.059721 6.885782 9.526140 2.177356 8.514915 3.919140 10.755621 1.093860 9.865970 3.445559 10.892840 2.176730 8.836393 4.366784 9.876416 9.283046 9.282308 7.572187 6.112884 7.572760 9.646807 2.476869 7.753824 5.012313 11.695246 0.000000 2.927358 10.136036 4.820449 6.053597 6.880198 4.674302 6.224062 8.291274 8.910741 6.917934 8.292196 3.464421 6.886300 9.331845 10.427901 3.921652 8.313545 2.176995 6.359426 3.445129 9.132291 1.093785 7.388788 2.177412 8.712880 6.678233 9.026026 8.977608 10.026312 10.024744 10.888656 10.871723 10.884807 5.012975 8.912916 2.499746 5.302403 4.345338 10.214669 0.000000 10.136042 2.927358 4.820454 6.880198 6.053589 6.224066 4.674301 8.910728 8.291249 8.292193 6.917910 6.886302 3.464423 10.427885 9.331807 8.313552 3.921652 6.359426 2.176995 9.132302 3.445126 7.388791 1.093785 8.712887 2.177410 9.026029 6.678200 10.871717 10.888750 10.884681 10.027878 8.977559 10.023094 8.912925 5.012977 5.302397 2.499747 10.214681 4.345336 7.307044 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2009440 0.0953468 0.0647167</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= 269 269 269 269 269 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 18145 NPrTT= 91522 LenC2= 14505 LenP2D= 44742.</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= 298 RedAO= T EigKep= 2.18D-04 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 269 269 269 269 269 MxSgAt= 41 MxSgA2= 41.</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">-1841.46060262909</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.56827852128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107675892182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.80984667135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241568150076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.76650432594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.043342345409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.86526280802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098758482078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.86998408873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004721280714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.87058554099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000601452253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.87074882167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163280683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.87075434758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005525913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.87099255987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000238212283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.87101029705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017737186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.87100645868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003838369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.87101093689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004478210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.87101105855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.87101106011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.87101106022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.87101106019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.87101106020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1841.87101106</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">1.835859531047e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.677128862285e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.825225876761e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      288620 IEndB=      288620 NGot=   939524096 MDV=   939341219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939341219 LenY=   939251974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.61334352e-04 -1.61113030e+00 4.71801715e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040660731 0.022065095 -0.000640381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040648078 0.022088411 -0.000643374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001900 -0.009244491 0.000281273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004928720 -0.010527471 0.000312987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004923861 -0.010528035 0.000311731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014526200 0.019054783 -0.000564094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014516671 0.019061231 -0.000557727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011029151 -0.011445485 0.000324625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011023697 -0.011452769 0.000343488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008047035 0.024013444 -0.000701007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008035326 0.024018680 -0.000685638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014038058 -0.010190312 0.000305129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014032825 -0.010199280 0.000304824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005264655 -0.007770585 0.000192237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005270836 -0.007767750 0.000201256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005079076 -0.009094732 0.000270221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005082829 -0.009094107 0.000276550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005686384 0.008113329 -0.000240230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005689040 0.008110448 -0.000250343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001980053 -0.007985579 0.000231770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001985297 -0.007983723 0.000244838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004714928 0.005187573 -0.000149029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004718602 0.005185025 -0.000158746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018067098 -0.009661586 0.000270806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018061661 -0.009670679 0.000271457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000052516 -0.007451488 0.000214575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000049237 -0.007452427 0.000206473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002989461 0.002724941 -0.000074309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001533028 -0.004091448 0.002836691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001557557 -0.004216346 -0.002567309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001542814 -0.004087452 0.002822625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002987591 0.002726531 -0.000076595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001543612 -0.004222101 -0.002581295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003357651 0.003778126 -0.000127628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003355786 0.003781983 -0.000113182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000427784 0.000374424 -0.000006215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000428541 0.000374018 -0.000009648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002676722 -0.000754433 0.000025713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002677078 -0.000752900 0.000030694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000796348 0.002493689 -0.000064496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000795208 0.002493447 -0.000068720</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040660731</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009094543</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">-1841.88822635088</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88825024848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023897595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88824790895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002339525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88825079756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002888605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88825086349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88825087514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88825087705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88825087714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88825087712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88825087715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1841.88825088</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.834609726712e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.607952832016e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.791306131423e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      288620 IEndB=      288620 NGot=   939524096 MDV=   939341219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939341219 LenY=   939251974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="298">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298</array>
                     <array dataType="xsd:string" dictRef="x:label" size="298">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="298">-100.704914 -100.704914 -18.841869 -9.975253 -9.975241 -9.970350 -9.970347 -9.939875 -9.939868 -9.930012 -9.929823 -9.929583 -9.929387 -9.926353 -9.926349 -9.925270 -9.925267 -9.925251 -9.925246 -9.921424 -9.921415 -9.919404 -9.919389 -9.904393 -9.904376 -9.183924 -9.183922 -7.009621 -7.009621 -6.996024 -6.996024 -6.995617 -6.995617 -1.031165 -0.815525 -0.813747 -0.799297 -0.777601 -0.768441 -0.737693 -0.729447 -0.705916 -0.695929 -0.695736 -0.689357 -0.653441 -0.646582 -0.631138 -0.575504 -0.575178 -0.568545 -0.563654 -0.548100 -0.533620 -0.516962 -0.493233 -0.475526 -0.453462 -0.441958 -0.437498 -0.426386 -0.425885 -0.419022 -0.418848 -0.405794 -0.404290 -0.396990 -0.395480 -0.390819 -0.387895 -0.384535 -0.366002 -0.359880 -0.356736 -0.355033 -0.353056 -0.340685 -0.337457 -0.337438 -0.327101 -0.320255 -0.318750 -0.318026 -0.310994 -0.301353 -0.294171 -0.270507 -0.270458 -0.264185 -0.245302 -0.244719 -0.239171 -0.233196 -0.226551 -0.170997 -0.104857 -0.056462 -0.054670 -0.050910 -0.049753 -0.016015 -0.015503 -0.000670 0.016816 0.058270 0.067956 0.071656 0.074657 0.084341 0.096853 0.101811 0.103795 0.104519 0.114822 0.116377 0.125617 0.132111 0.133668 0.135838 0.141639 0.150756 0.155830 0.156909 0.166588 0.167211 0.184251 0.185162 0.185590 0.192288 0.194591 0.194811 0.219745 0.222474 0.223692 0.227802 0.236778 0.240493 0.245433 0.248157 0.251359 0.258635 0.260129 0.273276 0.279244 0.282095 0.285748 0.287839 0.295778 0.302880 0.303904 0.304021 0.308040 0.321023 0.323554 0.323893 0.338375 0.341967 0.346987 0.347301 0.353573 0.355333 0.362017 0.365118 0.366702 0.371100 0.374077 0.381890 0.388581 0.390704 0.392129 0.399287 0.399416 0.404221 0.411579 0.412931 0.416769 0.419310 0.419651 0.421484 0.424857 0.429353 0.431955 0.459209 0.466218 0.473335 0.479386 0.486937 0.492896 0.498357 0.500471 0.506971 0.518794 0.526713 0.547903 0.569955 0.570601 0.576001 0.576353 0.591946 0.593270 0.606742 0.617379 0.623847 0.627389 0.637142 0.650405 0.677701 0.685530 0.689938 0.690698 0.701752 0.710637 0.733991 0.746031 0.774898 0.774954 0.781770 0.783007 0.803660 0.811360 0.833929 0.837747 0.853228 0.862452 0.886689 0.903832 0.912704 0.927101 0.947510 0.975059 0.976165 0.981322 0.994918 0.995616 1.009118 1.014969 1.031061 1.042712 1.056689 1.063150 1.084034 1.088284 1.099579 1.111570 1.112047 1.134188 1.138009 1.145015 1.188206 1.192567 1.206788 1.215091 1.250532 1.258071 1.269974 1.310198 1.320685 1.324527 1.350657 1.382230 1.410102 1.458571 1.513590 1.577293 1.786376 5.872996 5.873128 5.904544 5.905287 5.907891 5.909075 8.804464 8.812376 22.234611 22.389208 22.426981 22.481769 22.511126 22.554273 22.558047 22.567364 22.583753 22.596138 22.612194 22.644158 22.650348 22.683357 22.694830 22.711103 22.716926 22.748168 22.752199 22.775056 22.787227 22.835408 41.531580 217.706109 217.714794</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.834609726712D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3235.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T04:47:56.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl Cl O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.012331 -0.012331 -0.288402 0.169205 0.169207 0.097780 0.097782 0.422447 0.422442 -0.628929 -0.628927 0.382831 0.382829 -0.842244 -0.842244 -0.339496 -0.339492 -0.365469 -0.365468 -0.254211 -0.254211 -0.219389 -0.219390 -0.168460 -0.168460 0.226387 0.226386 0.240053 0.228797 0.228629 0.228701 0.240053 0.228725 0.207831 0.207829 0.261101 0.261101 0.254304 0.254304 0.255365 0.255365</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="90">-9.97035 -9.97035 -9.93988 -9.93987 -9.93001 -9.92982 -9.92958 -9.92939 -9.92635 -9.92635 -9.92527 -9.92527 -9.92525 -9.92525 -9.92142 -9.92141 -9.91940 -9.91939 -9.90439 -9.90438 -9.18392 -9.18392 -7.00962 -7.00962 -6.99602 -6.99602 -6.99562 -6.99562 -1.03116 -0.81553 -0.81375 -0.79930 -0.77760 -0.76844 -0.73769 -0.72945 -0.70592 -0.69593 -0.69574 -0.68936 -0.65344 -0.64658 -0.63114 -0.57550 -0.57518 -0.56854 -0.56365 -0.54810 -0.53362 -0.51696 -0.49323 -0.47553 -0.45346 -0.44196 -0.43750 -0.42639 -0.42588 -0.41902 -0.41885 -0.40579 -0.40429 -0.39699 -0.39548 -0.39082 -0.38790 -0.38454 -0.36600 -0.35988 -0.35674 -0.35503 -0.35306 -0.34068 -0.33746 -0.33744 -0.32710 -0.32026 -0.31875 -0.31803 -0.31099 -0.30135 -0.29417 -0.27051 -0.27046 -0.26418 -0.24530 -0.24472 -0.23917 -0.23320 -0.22655 -0.17100</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.10486 -0.05646 -0.05467 -0.05091 -0.04975 -0.01602 -0.01550 -0.00067 0.01682 0.05827 0.06796 0.07166 0.07466 0.08434 0.09685 0.10181 0.10379 0.10452 0.11482 0.11638 0.12562 0.13211 0.13367 0.13584 0.14164 0.15076 0.15583 0.15691 0.16659 0.16721 0.18425 0.18516 0.18559 0.19229 0.19459 0.19481 0.21974 0.22247 0.22369 0.22780 0.23678 0.24049 0.24543 0.24816 0.25136 0.25863 0.26013 0.27328 0.27924 0.28209 0.28575 0.28784 0.29578 0.30288 0.30390 0.30402 0.30804 0.32102 0.32355 0.32389 0.33837 0.34197 0.34699 0.34730 0.35357 0.35533 0.36202 0.36512 0.36670 0.37110 0.37408 0.38189 0.38858 0.39070 0.39213 0.39929 0.39942 0.40422 0.41158 0.41293 0.41677 0.41931 0.41965 0.42148 0.42486 0.42935 0.43196 0.45921 0.46622 0.47333 0.47939 0.48694 0.49290 0.49836 0.50047 0.50697 0.51879 0.52671 0.54790 0.56996 0.57060 0.57600 0.57635 0.59195 0.59327 0.60674 0.61738 0.62385 0.62739 0.63714 0.65040 0.67770 0.68553 0.68994 0.69070 0.70175 0.71064 0.73399 0.74603 0.77490 0.77495 0.78177 0.78301 0.80366 0.81136 0.83393 0.83775 0.85323 0.86245 0.88669 0.90383 0.91270 0.92710 0.94751 0.97506 0.97617 0.98132 0.99492 0.99562 1.00912 1.01497 1.03106 1.04271 1.05669 1.06315 1.08403 1.08828 1.09958 1.11157 1.11205 1.13419 1.13801 1.14501 1.18821 1.19257 1.20679 1.21509 1.25053 1.25807 1.26997 1.31020 1.32068 1.32453 1.35066 1.38223 1.41010 1.45857 1.51359 1.57729 1.78638 5.87300 5.87313 5.90454 5.90529 5.90789 5.90907 8.80446 8.81238 22.23461 22.38921 22.42698 22.48177 22.51113 22.55427 22.55805 22.56736 22.58375 22.59614 22.61219 22.64416 22.65035 22.68336 22.69483 22.71110 22.71693 22.74817 22.75220 22.77506 22.78723 22.83541 41.53158 217.70611 217.71479</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="298">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="298">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="298">-100.70491 -100.70491 -18.84187 -9.97525 -9.97524 -9.97035 -9.97035 -9.93988 -9.93987 -9.93001 -9.92982 -9.92958 -9.92939 -9.92635 -9.92635 -9.92527 -9.92527 -9.92525 -9.92525 -9.92142 -9.92141 -9.91940 -9.91939 -9.90439 -9.90438 -9.18392 -9.18392 -7.00962 -7.00962 -6.99602 -6.99602 -6.99562 -6.99562 -1.03116 -0.81553 -0.81375 -0.79930 -0.77760 -0.76844 -0.73769 -0.72945 -0.70592 -0.69593 -0.69574 -0.68936 -0.65344 -0.64658 -0.63114 -0.57550 -0.57518 -0.56854 -0.56365 -0.54810 -0.53362 -0.51696 -0.49323 -0.47553 -0.45346 -0.44196 -0.43750 -0.42639 -0.42588 -0.41902 -0.41885 -0.40579 -0.40429 -0.39699 -0.39548 -0.39082 -0.38790 -0.38454 -0.36600 -0.35988 -0.35674 -0.35503 -0.35306 -0.34068 -0.33746 -0.33744 -0.32710 -0.32026 -0.31875 -0.31803 -0.31099 -0.30135 -0.29417 -0.27051 -0.27046 -0.26418 -0.24530 -0.24472 -0.23917 -0.23320 -0.22655 -0.17100 -0.10486 -0.05646 -0.05467 -0.05091 -0.04975 -0.01602 -0.01550 -0.00067 0.01682 0.05827 0.06796 0.07166 0.07466 0.08434 0.09685 0.10181 0.10379 0.10452 0.11482 0.11638 0.12562 0.13211 0.13367 0.13584 0.14164 0.15076 0.15583 0.15691 0.16659 0.16721 0.18425 0.18516 0.18559 0.19229 0.19459 0.19481 0.21974 0.22247 0.22369 0.22780 0.23678 0.24049 0.24543 0.24816 0.25136 0.25863 0.26013 0.27328 0.27924 0.28209 0.28575 0.28784 0.29578 0.30288 0.30390 0.30402 0.30804 0.32102 0.32355 0.32389 0.33837 0.34197 0.34699 0.34730 0.35357 0.35533 0.36202 0.36512 0.36670 0.37110 0.37408 0.38189 0.38858 0.39070 0.39213 0.39929 0.39942 0.40422 0.41158 0.41293 0.41677 0.41931 0.41965 0.42148 0.42486 0.42935 0.43196 0.45921 0.46622 0.47333 0.47939 0.48694 0.49290 0.49836 0.50047 0.50697 0.51879 0.52671 0.54790 0.56996 0.57060 0.57600 0.57635 0.59195 0.59327 0.60674 0.61738 0.62385 0.62739 0.63714 0.65040 0.67770 0.68553 0.68994 0.69070 0.70175 0.71064 0.73399 0.74603 0.77490 0.77495 0.78177 0.78301 0.80366 0.81136 0.83393 0.83775 0.85323 0.86245 0.88669 0.90383 0.91270 0.92710 0.94751 0.97506 0.97617 0.98132 0.99492 0.99562 1.00912 1.01497 1.03106 1.04271 1.05669 1.06315 1.08403 1.08828 1.09958 1.11157 1.11205 1.13419 1.13801 1.14501 1.18821 1.19257 1.20679 1.21509 1.25053 1.25807 1.26997 1.31020 1.32068 1.32453 1.35066 1.38223 1.41010 1.45857 1.51359 1.57729 1.78638 5.87300 5.87313 5.90454 5.90529 5.90789 5.90907 8.80446 8.81238 22.23461 22.38921 22.42698 22.48177 22.51113 22.55427 22.55805 22.56736 22.58375 22.59614 22.61219 22.64416 22.65035 22.68336 22.69483 22.71110 22.71693 22.74817 22.75220 22.77506 22.78723 22.83541 41.53158 217.70611 217.71479</array>
                        <matrix cols="298"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl Cl O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.056838 -0.056837 -0.293211 0.189065 0.189066 0.097521 0.097522 0.381044 0.381036 -0.613145 -0.613147 0.368043 0.368040 -0.826059 -0.826057 -0.353922 -0.353922 -0.364974 -0.364972 -0.235710 -0.235709 -0.216178 -0.216179 -0.124050 -0.124050 0.226071 0.226071 0.234087 0.228399 0.228306 0.228340 0.234087 0.228364 0.218462 0.218463 0.258184 0.258183 0.253580 0.253579 0.254722 0.254722</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">-5.28612601e-04 -1.82254219e+00 5.18787011e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0013 -4.6324 0.1319</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6343</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-175.9742 -139.6480 -166.9550</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0102 -0.0122 -0.6664</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.1151 21.2111 -6.0960 0.0102 -0.0122 -0.6664</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.1069 -164.8713 21.3489 0.0732 -183.5596 11.9168 0.0011 -40.8200 7.1183 0.0503</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13944.4885 -6262.3138 -203.2460 0.9510 -0.5619 1.2761 82.6551 0.1182 104.1313 -3553.5559 -2318.6249 -1204.9915 42.1392 0.2520 0.3008</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">-1841.8882509</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.811E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.024E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-11.2377137,15.7699157,-4.532202,0.0076146,-0.0090508,-0.4954485</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H16Cl2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0005286 -1.8225422 0.0518787</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="6.44457408"
                        y3="3.15296025"
                        z3="-0.12879041">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000030017 -0.000014388 0.000001575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000030050 -0.000014270 0.000001543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000247 0.000160420 0.000011918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000123223 0.000062865 -0.000003369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000123035 0.000062663 -0.000007062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000550865 -0.000020205 0.000003514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000551079 -0.000019995 0.000007711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000078141 0.000026258 -0.000002366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000078224 0.000026167 0.000000029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000024039 -0.000303150 0.000004230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000023663 -0.000303379 0.000006180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000224699 0.000178012 -0.000010145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000224445 0.000178181 -0.000011306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000109984 0.000066821 0.000000814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000110069 0.000066843 -0.000002976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000076174 -0.000091952 0.000006203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000075848 -0.000092121 0.000007190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000135410 -0.000081622 -0.000005010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000135460 -0.000081847 -0.000006507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000152937 0.000027301 -0.000000990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000152975 0.000027421 -0.000001214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000055948 0.000158348 -0.000002266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000055837 0.000158508 -0.000002376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000015258 -0.000054021 0.000002470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000015378 -0.000054017 0.000002484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000016448 0.000061201 -0.000006824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000016713 0.000061124 -0.000007704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000027908 -0.000031848 0.000000577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000026409 -0.000017423 0.000010153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000029676 -0.000016678 -0.000018008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000028230 -0.000016630 0.000012958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000028027 -0.000031817 -0.000000981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000028114 -0.000017372 -0.000015175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000035491 0.000007704 0.000007029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000035399 0.000008190 0.000008349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000052964 -0.000015308 0.000001852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000053129 -0.000015283 0.000001590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000026908 0.000007216 0.000000341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000026914 0.000007304 0.000000412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000854 -0.000029659 0.000002524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000900 -0.000029562 0.000002632</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-6.44297239"
                        y3="3.15659439"
                        z3="-0.12906945"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.00016512"
                        y3="0.89660733"
                        z3="-0.05998193"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.73111805"
                        y3="-1.2597949"
                        z3="0.00300926"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.73201013"
                        y3="-1.25937658"
                        z3="0.00305186"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.15566306"
                        y3="0.09026299"
                        z3="-0.03638752"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.1557897"
                        y3="0.09092205"
                        z3="-0.03625895"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.72802044"
                        y3="-3.71555391"
                        z3="0.07181144"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.73032187"
                        y3="-3.71514164"
                        z3="0.07159278"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.4295174"
                        y3="-2.50874685"
                        z3="0.03825276"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.43112671"
                        y3="-2.50793291"
                        z3="0.03804706"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.42375217"
                        y3="0.80180116"
                        z3="-0.05750245"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.42347831"
                        y3="0.80317209"
                        z3="-0.05739042"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.48046127"
                        y3="-5.03250703"
                        z3="0.10780762"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.48352438"
                        y3="-5.03167677"
                        z3="0.10701249"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.67692928"
                        y3="0.11898031"
                        z3="-0.03543098"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.67703756"
                        y3="0.12115439"
                        z3="-0.03240316"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.44359075"
                        y3="2.23042067"
                        z3="-0.10201272"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.44251379"
                        y3="2.23170802"
                        z3="-0.10483552"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.89473554"
                        y3="0.82607545"
                        z3="-0.05675515"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.89444348"
                        y3="0.82893673"
                        z3="-0.05384488"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.65460188"
                        y3="2.94540361"
                        z3="-0.12374648"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.65311938"
                        y3="2.94737337"
                        z3="-0.12668119"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.87072105"
                        y3="2.23342718"
                        z3="-0.10088885"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.8696382"
                        y3="2.23617728"
                        z3="-0.10099369"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.52213573"
                        y3="-2.53991998"
                        z3="0.0389287"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.52376271"
                        y3="-2.53849132"
                        z3="0.0383108"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.57119055"
                        y3="-4.86956227"
                        z3="0.10170081"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.2319862"
                        y3="-5.61991714"
                        z3="1.01258115"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.22933688"
                        y3="-5.66953057"
                        z3="-0.76193231"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.23429225"
                        y3="-5.62033714"
                        z3="1.0107472"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.57415981"
                        y3="-4.86805764"
                        z3="0.10240409"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.23386023"
                        y3="-5.66779167"
                        z3="-0.76382915"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.71593373"
                        y3="-0.9714962"
                        z3="-0.00124934"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.71665556"
                        y3="-0.96921205"
                        z3="0.00450678"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.49696658"
                        y3="2.77690763"
                        z3="-0.11956167"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.4955828"
                        y3="2.77758288"
                        z3="-0.12470451"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.84761804"
                        y3="0.28919954"
                        z3="-0.03921168"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.84762654"
                        y3="0.29267558"
                        z3="-0.03397201"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.65456966"
                        y3="4.03865564"
                        z3="-0.15788905"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.65247266"
                        y3="4.04055005"
                        z3="-0.16313733"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.14079999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H16Cl2O/c1-13-11-19-20(12-14(13)2)22(16-5-9-18(24)10-6-16)25-21(19)15-3-7-17(23)8-4-15/h3-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,18,17,19,20,22,21,23,10,11,8,9,12,13,24,25,4,5,6,7,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClClOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;;s8;s4s8;s5s9;s6;s7;s8;s9;s12;s13;s12;s13;s16;s17;s18;s19;s1s20s22;s2s21s23;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291454</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-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">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H16Cl2O)]</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="6.44457"
                        y3="3.15296"
                        z3="-0.12879"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-6.44297"
                        y3="3.15659"
                        z3="-0.12907"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.00017"
                        y3="0.89661"
                        z3="-0.05998"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.73112"
                        y3="-1.25979"
                        z3="0.00301"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.73201"
                        y3="-1.25938"
                        z3="0.00305"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.15566"
                        y3="0.09026"
                        z3="-0.03639"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.15579"
                        y3="0.09092"
                        z3="-0.03626"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.72802"
                        y3="-3.71555"
                        z3="0.07181"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.73032"
                        y3="-3.71514"
                        z3="0.07159"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.42952"
                        y3="-2.50875"
                        z3="0.03825"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.43113"
                        y3="-2.50793"
                        z3="0.03805"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.42375"
                        y3="0.8018"
                        z3="-0.0575"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.42348"
                        y3="0.80317"
                        z3="-0.05739"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.48046"
                        y3="-5.03251"
                        z3="0.10781"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.48352"
                        y3="-5.03168"
                        z3="0.10701"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.67693"
                        y3="0.11898"
                        z3="-0.03543"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.67704"
                        y3="0.12115"
                        z3="-0.0324"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.44359"
                        y3="2.23042"
                        z3="-0.10201"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.44251"
                        y3="2.23171"
                        z3="-0.10484"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.89474"
                        y3="0.82608"
                        z3="-0.05676"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.89444"
                        y3="0.82894"
                        z3="-0.05385"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.6546"
                        y3="2.9454"
                        z3="-0.12375"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.65312"
                        y3="2.94737"
                        z3="-0.12668"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.87072"
                        y3="2.23343"
                        z3="-0.10089"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.86964"
                        y3="2.23618"
                        z3="-0.10099"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.52214"
                        y3="-2.53992"
                        z3="0.03893"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.52376"
                        y3="-2.53849"
                        z3="0.03831"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.57119"
                        y3="-4.86956"
                        z3="0.1017"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.23199"
                        y3="-5.61992"
                        z3="1.01258"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.22934"
                        y3="-5.66953"
                        z3="-0.76193"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.23429"
                        y3="-5.62034"
                        z3="1.01075"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.57416"
                        y3="-4.86806"
                        z3="0.1024"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.23386"
                        y3="-5.66779"
                        z3="-0.76383"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.71593"
                        y3="-0.9715"
                        z3="-0.00125"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.71666"
                        y3="-0.96921"
                        z3="0.00451"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.49697"
                        y3="2.77691"
                        z3="-0.11956"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.49558"
                        y3="2.77758"
                        z3="-0.12471"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.84762"
                        y3="0.2892"
                        z3="-0.03921"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.84763"
                        y3="0.29268"
                        z3="-0.03397"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.65457"
                        y3="4.03866"
                        z3="-0.15789"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.65247"
                        y3="4.04055"
                        z3="-0.16314"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
               </bondArray>
               <formula concise="C22H16Cl2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">351.14079999999973</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/C22H16Cl2O/c1-13-11-19-20(12-14(13)2)22(16-5-9-18(24)10-6-16)25-21(19)15-3-7-17(23)8-4-15/h3-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,18,17,19,20,22,21,23,10,11,8,9,12,13,24,25,4,5,6,7,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClClOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;;s8;s4s8;s5s9;s6;s7;s8;s9;s12;s13;s12;s13;s16;s17;s18;s19;s1s20s22;s2s21s23;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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-31924.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=000291454-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000291454</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000553 0.000103 0.019703 0.004803</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">-1.713235e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2140.1487484147</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">688</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">95</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="6.444574"
                                 y3="3.15296"
                                 z3="-0.12879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.442972"
                                 y3="3.156594"
                                 z3="-0.129069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.000165"
                                 y3="0.896607"
                                 z3="-0.059982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.731118"
                                 y3="-1.259795"
                                 z3="0.003009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.73201"
                                 y3="-1.259377"
                                 z3="0.003052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.155663"
                                 y3="0.090263"
                                 z3="-0.036388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.15579"
                                 y3="0.090922"
                                 z3="-0.036259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.72802"
                                 y3="-3.715554"
                                 z3="0.071811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.730322"
                                 y3="-3.715142"
                                 z3="0.071593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.429517"
                                 y3="-2.508747"
                                 z3="0.038253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.431127"
                                 y3="-2.507933"
                                 z3="0.038047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.423752"
                                 y3="0.801801"
                                 z3="-0.057502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.423478"
                                 y3="0.803172"
                                 z3="-0.05739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.480461"
                                 y3="-5.032507"
                                 z3="0.107808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.483524"
                                 y3="-5.031677"
                                 z3="0.107012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.676929"
                                 y3="0.11898"
                                 z3="-0.035431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.677038"
                                 y3="0.121154"
                                 z3="-0.032403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.443591"
                                 y3="2.230421"
                                 z3="-0.102013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.442514"
                                 y3="2.231708"
                                 z3="-0.104836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.894736"
                                 y3="0.826075"
                                 z3="-0.056755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.894443"
                                 y3="0.828937"
                                 z3="-0.053845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.654602"
                                 y3="2.945404"
                                 z3="-0.123746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.653119"
                                 y3="2.947373"
                                 z3="-0.126681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.870721"
                                 y3="2.233427"
                                 z3="-0.100889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.869638"
                                 y3="2.236177"
                                 z3="-0.100994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.522136"
                                 y3="-2.53992"
                                 z3="0.038929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.523763"
                                 y3="-2.538491"
                                 z3="0.038311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.571191"
                                 y3="-4.869562"
                                 z3="0.101701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.231986"
                                 y3="-5.619917"
                                 z3="1.012581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.229337"
                                 y3="-5.669531"
                                 z3="-0.761932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.234292"
                                 y3="-5.620337"
                                 z3="1.010747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.57416"
                                 y3="-4.868058"
                                 z3="0.102404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.23386"
                                 y3="-5.667792"
                                 z3="-0.763829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.715934"
                                 y3="-0.971496"
                                 z3="-0.001249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.716656"
                                 y3="-0.969212"
                                 z3="0.004507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.496967"
                                 y3="2.776908"
                                 z3="-0.119562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.495583"
                                 y3="2.777583"
                                 z3="-0.124705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.847618"
                                 y3="0.2892"
                                 z3="-0.039212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.847627"
                                 y3="0.292676"
                                 z3="-0.033972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.65457"
                                 y3="4.038656"
                                 z3="-0.157889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.652473"
                                 y3="4.04055"
                                 z3="-0.163137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                        </bondArray>
                        <formula concise="C22H16Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.14079999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H16Cl2O/c1-13-11-19-20(12-14(13)2)22(16-5-9-18(24)10-6-16)25-21(19)15-3-7-17(23)8-4-15/h3-12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,18,17,19,20,22,21,23,10,11,8,9,12,13,24,25,4,5,6,7,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClClOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;;s8;s4s8;s5s9;s6;s7;s8;s9;s12;s13;s12;s13;s16;s17;s18;s19;s1s20s22;s2s21s23;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 12.887547 0.000000 6.828343 6.828347 0.000000 7.220343 8.425527 2.277791 0.000000 8.425524 7.220342 2.277789 1.463128 0.000000 6.112383 8.194524 1.409228 1.415785 2.320860 0.000000 8.194521 6.112385 1.409228 2.320862 1.415783 2.311453 0.000000 8.938440 9.934279 4.671100 2.456725 2.858185 3.831296 4.248491 0.000000 9.934290 8.938422 4.671098 2.858188 2.456722 4.248495 3.831289 1.458342 0.000000 7.565291 9.700524 3.694473 1.431392 2.496871 2.614464 3.667103 1.396283 2.474147 0.000000 9.700526 7.565275 3.694469 2.496874 1.431391 3.667103 2.614456 2.474147 1.396283 2.860644 0.000000 4.658330 9.174365 2.425442 2.668117 3.769742 1.454229 3.649510 4.826875 5.510683 3.457947 5.081689 0.000000 9.174364 4.658333 2.425445 3.769742 2.668113 3.649511 1.454228 5.510673 4.826860 5.081685 3.457931 4.847230 0.000000 9.576026 11.397293 6.113413 3.847838 4.375216 5.135081 5.763688 1.517178 2.573776 2.525232 3.854307 5.912383 7.023046 0.000000 11.397308 9.575993 6.113409 4.375220 3.847834 5.763692 5.135071 2.573780 1.517179 3.854311 2.525230 7.023057 5.912360 2.963985 0.000000 4.107750 10.566374 3.758178 3.252737 4.619534 2.521430 4.832801 4.838514 5.842586 3.458502 5.744415 1.427300 6.138694 5.602036 7.292450 0.000000 10.566370 4.107753 3.758179 4.619536 3.252739 4.832801 2.521432 5.842579 4.838504 5.744413 3.458494 6.138693 1.427300 7.292440 5.602018 7.353968 0.000000 4.106052 8.934737 2.784090 3.889113 4.719552 2.498668 4.187759 6.190963 6.741927 4.848477 6.122504 1.429451 5.072218 7.329513 8.258571 2.446168 6.474253 0.000000 8.934742 4.106052 2.784095 4.719551 3.889105 4.187762 2.498665 6.741915 6.190941 6.122500 4.848455 5.072220 1.429450 8.258557 7.329482 6.474258 2.446167 4.886106 0.000000 2.796709 11.574980 4.895080 4.657267 6.001080 3.810840 6.095058 6.164775 7.230519 4.810177 7.151303 2.471103 7.318250 6.782871 8.661540 1.408365 8.600745 2.825305 7.470834 0.000000 11.574973 2.796710 4.895080 6.001081 4.657268 6.095058 3.810840 7.230510 6.164762 7.151300 4.810167 7.318246 2.471102 8.661527 6.782849 8.600744 1.408365 7.470825 2.825300 9.789180 0.000000 2.797686 10.099784 4.190053 5.123136 6.077716 3.795281 5.594246 7.278151 7.976753 5.892793 7.458532 2.472734 6.444891 8.272096 9.491439 2.827892 7.857333 1.406492 6.138774 2.456415 8.807411 0.000000 10.099786 2.797688 4.190057 6.077715 5.123129 5.594248 3.795279 7.976740 7.278129 7.458528 5.892771 6.444891 2.472735 9.491423 8.272061 7.857337 2.827892 6.138770 1.406491 8.807418 2.456412 7.307722 0.000000 1.823001 11.351329 5.050849 5.417537 6.603111 4.289402 6.396354 7.251357 8.172326 5.860841 7.887527 2.835329 7.433227 8.020674 9.654087 2.429055 8.805145 2.427132 7.313236 1.408249 9.865761 1.409390 8.553726 0.000000 11.351328 1.823002 5.050853 6.603113 5.417535 6.396356 4.289403 8.172315 7.251339 7.887525 5.860825 7.433227 2.835331 9.654073 8.020644 8.805148 2.429058 7.313231 2.427131 9.865766 1.408248 8.553724 1.409389 9.740359 0.000000 6.915384 10.623166 4.263782 2.201762 3.497219 2.964926 4.522623 2.145239 3.458424 1.093064 3.953393 3.344559 5.970313 2.702373 4.717923 2.899797 6.746567 4.773069 6.887442 4.119261 8.146376 5.603367 8.262662 5.321677 8.801648 0.000000 10.623164 6.915360 4.263774 3.497222 2.201762 4.522621 2.964915 3.458423 2.145238 3.953392 1.093063 5.970313 3.344537 4.717919 2.702368 6.746567 2.899785 6.887439 4.773038 8.146378 4.119246 8.262661 5.603336 8.801646 5.321653 5.045899 0.000000 8.911626 12.071767 6.315459 4.052903 4.894313 5.159714 6.206112 2.174835 3.497654 2.623146 4.647568 5.675512 7.559890 1.102851 4.057958 5.111459 7.997849 7.104051 8.695282 6.153393 9.393230 7.892927 9.994932 7.468690 10.290702 2.331004 5.603255 0.000000 10.268260 11.714755 6.718099 4.503417 4.887815 5.806231 6.278154 2.183032 2.892106 3.266146 4.210265 6.618447 7.467485 1.106980 2.922341 6.325426 7.625641 8.021104 8.740628 7.490663 8.958689 8.973574 9.927770 8.726696 10.009399 3.478343 4.954800 1.784994 0.000000 10.268199 11.711760 6.716976 4.503235 4.886874 5.805779 6.276803 2.182767 2.890444 3.266638 4.208769 6.618231 7.465609 1.106937 2.919167 6.326561 7.624747 8.019922 8.737496 7.491684 8.957240 8.972530 9.924362 8.726592 10.006725 3.479536 4.952733 1.785045 1.775208 0.000000 11.714703 10.269569 6.718698 4.888016 4.503966 6.278481 5.806967 2.891447 2.183063 4.209942 3.266795 7.467684 6.619407 2.920741 1.106966 7.625899 6.326127 8.740678 8.022402 8.958838 7.491542 9.927753 8.974972 10.009422 8.727916 4.954205 3.479388 3.983934 2.466279 3.035503 0.000000 12.071775 8.911584 6.315448 4.894313 4.052896 6.206109 5.159698 3.497656 2.174834 4.647569 2.623139 7.559894 5.675481 4.057958 1.102851 7.997853 5.111433 8.695287 7.104010 9.393236 6.153363 9.994939 7.892883 10.290708 7.468651 5.603257 2.330993 5.145351 3.985030 3.981962 1.785009 0.000000 11.711844 10.266818 6.716365 4.886677 4.502675 6.276479 5.805019 2.891107 2.182733 4.209095 3.265980 7.465431 6.617222 2.920766 1.106950 7.624509 6.325820 8.737472 8.018555 8.957117 7.490756 9.924410 8.971056 10.006731 8.725306 4.953333 3.478477 3.983055 3.039461 2.463198 1.775210 1.785032 0.000000 4.947007 10.966350 4.159351 2.998710 4.457252 2.771923 4.986347 4.057440 5.225140 2.755432 5.371631 2.194876 6.391008 4.636922 6.597814 1.091709 7.473345 3.446924 6.942458 2.150329 8.796756 3.919295 8.347228 3.408078 9.165760 1.971477 6.433573 4.063983 5.367091 5.369668 6.865901 7.399947 6.865653 0.000000 10.966342 4.947011 4.159351 4.457256 2.998718 4.986347 2.771927 5.225138 4.057440 5.371629 2.755436 6.391005 2.194877 6.597807 4.636918 7.473343 1.091710 6.942452 3.446924 8.796754 2.150332 8.347222 3.919297 9.165754 3.408081 6.433571 1.971490 7.399946 6.865444 6.866096 5.367272 4.063974 5.369476 7.432593 0.000000 4.961886 7.949018 2.404059 4.110538 4.612480 2.709514 3.776053 6.540640 6.866154 5.288441 6.043850 2.182620 4.389691 7.812742 8.361140 3.438589 5.816438 1.093185 3.977055 3.918485 6.681993 2.164208 5.152911 3.417300 6.389554 5.417080 6.666683 7.724728 8.476947 8.475057 8.902309 8.664228 8.898621 4.357562 6.421112 0.000000 7.949026 4.961887 2.404064 4.612475 4.110524 3.776055 2.709507 6.866138 6.540614 6.043844 5.288414 4.389694 2.182618 8.361125 7.812706 5.816444 3.438587 3.977058 1.093185 6.682004 3.918481 5.152919 2.164208 6.389562 3.417299 6.666684 5.417044 8.664222 8.902306 8.898594 8.478360 7.724683 8.473567 6.421117 4.357561 2.992554 0.000000 2.926688 12.620960 5.878952 5.346002 6.759540 4.696171 7.006215 6.500820 7.701709 5.230117 7.798080 3.462073 8.287070 6.885800 9.059733 2.177356 9.526141 3.919143 8.514924 1.093859 10.755622 3.445560 9.865979 2.176729 10.892847 4.366790 8.836394 6.112909 7.571525 7.573461 9.283237 9.876422 9.282142 2.476867 9.646805 5.012316 7.753835 0.000000 12.620952 2.926688 5.878952 6.759543 5.346006 7.006215 4.696173 7.701703 6.500812 7.798077 5.230112 8.287067 3.462073 9.059721 6.885783 9.526140 2.177356 8.514915 3.919140 10.755622 1.093860 9.865971 3.445559 10.892841 2.176729 8.836393 4.366784 9.876417 9.283046 9.282309 7.572187 6.112885 7.572761 9.646808 2.476869 7.753825 5.012313 11.695247 0.000000 2.927358 10.136036 4.820450 6.053598 6.880199 4.674303 6.224063 8.291274 8.910742 6.917935 8.292197 3.464422 6.886300 9.331846 10.427901 3.921652 8.313546 2.176995 6.359427 3.445129 9.132291 1.093785 7.388788 2.177412 8.712881 6.678234 9.026027 8.977608 10.026313 10.024745 10.888656 10.871724 10.884808 5.012976 8.912917 2.499746 5.302403 4.345338 10.214669 0.000000 10.136042 2.927358 4.820455 6.880199 6.053590 6.224067 4.674301 8.910728 8.291250 8.292193 6.917910 6.886303 3.464423 10.427885 9.331807 8.313552 3.921653 6.359426 2.176995 9.132302 3.445126 7.388792 1.093785 8.712887 2.177410 9.026030 6.678199 10.871717 10.888750 10.884682 10.027878 8.977559 10.023095 8.912925 5.012977 5.302398 2.499747 10.214681 4.345336 7.307045 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H16Cl2O</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="6.44378"
                                 y3="-2.891998"
                                 z3="0.001116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.443767"
                                 y3="-2.892017"
                                 z3="0.001514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.000005"
                                 y3="-0.632788"
                                 z3="-0.001768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.731565"
                                 y3="1.524329"
                                 z3="-0.001876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.731563"
                                 y3="1.524323"
                                 z3="-0.001905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.15573"
                                 y3="0.173577"
                                 z3="-0.001863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.155723"
                                 y3="0.173571"
                                 z3="-0.001971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.729157"
                                 y3="3.981051"
                                 z3="0.000948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.729185"
                                 y3="3.981042"
                                 z3="0.001179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.430315"
                                 y3="2.773581"
                                 z3="-0.000705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.430329"
                                 y3="2.773565"
                                 z3="-0.000472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.423619"
                                 y3="-0.538631"
                                 z3="-0.001525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.423611"
                                 y3="-0.538636"
                                 z3="-0.001592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.481968"
                                 y3="5.298282"
                                 z3="0.003348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.482017"
                                 y3="5.298262"
                                 z3="0.004171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.676988"
                                 y3="0.144192"
                                 z3="-0.003701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.676979"
                                 y3="0.144173"
                                 z3="-0.006663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.443056"
                                 y3="-1.967946"
                                 z3="0.001316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.443049"
                                 y3="-1.967942"
                                 z3="0.004186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.894596"
                                 y3="-0.563567"
                                 z3="-0.003022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.894583"
                                 y3="-0.563592"
                                 z3="-0.005844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.653866"
                                 y3="-2.683599"
                                 z3="0.002174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.653855"
                                 y3="-2.6836"
                                 z3="0.005178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.870185"
                                 y3="-1.9716"
                                 z3="0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.870174"
                                 y3="-1.971615"
                                 z3="0.000258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.522942"
                                 y3="2.804454"
                                 z3="-0.000491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.522957"
                                 y3="2.804425"
                                 z3="0.000174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.572652"
                                 y3="5.134921"
                                 z3="0.004683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.23365"
                                 y3="5.91189"
                                 z3="-0.883911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.231032"
                                 y3="5.909749"
                                 z3="0.891295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.232628"
                                 y3="5.912949"
                                 z3="-0.882022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.572699"
                                 y3="5.134884"
                                 z3="0.004026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.232166"
                                 y3="5.908647"
                                 z3="0.893183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.716299"
                                 y3="1.23519"
                                 z3="-0.006077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.716291"
                                 y3="1.235163"
                                 z3="-0.011767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.496279"
                                 y3="-2.514447"
                                 z3="0.002942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.496271"
                                 y3="-2.514431"
                                 z3="0.008115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.847629"
                                 y3="-0.026676"
                                 z3="-0.004922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.847617"
                                 y3="-0.026712"
                                 z3="-0.010057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.653527"
                                 y3="-3.777382"
                                 z3="0.004429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.653516"
                                 y3="-3.777375"
                                 z3="0.009747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                        </bondArray>
                        <formula concise="C22H16Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">351.14079999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H16Cl2O/c1-13-11-19-20(12-14(13)2)22(16-5-9-18(24)10-6-16)25-21(19)15-3-7-17(23)8-4-15/h3-12H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,18,17,19,20,22,21,23,10,11,8,9,12,13,24,25,4,5,6,7,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClClOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;;s8;s4s8;s5s9;s6;s7;s8;s9;s12;s13;s12;s13;s16;s17;s18;s19;s1s20s22;s2s21s23;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2009440 0.0953468 0.0647167</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= 18145 NPrTT= 91522 LenC2= 14505 LenP2D= 44742.</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= 298 RedAO= T EigKep= 2.18D-04 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 269 269 269 269 269 MxSgAt= 41 MxSgA2= 41.</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">-1841.51261929568</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.60190550209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089286206410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.82970714783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.227801645739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.78109956433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.048607583503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88168418381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100584619474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88722798623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005543802424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88788311386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000655127630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88807930458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000196190721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88808855809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009253506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88823819217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149634086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88825324384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015051671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88824856223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004681617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88825409239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005530169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88825425275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88825425434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88825425443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88825425448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1841.88825425440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000080</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">-1841.88825425</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">1.834609706209e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.607952836274e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.791306127396e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      289108 IEndB=      289108 NGot=   939524096 MDV=   939340731</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939340731 LenY=   939251486</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523384 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 690000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 2.85D+03 4.83D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 6.50D+02 5.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 4.29D+00 2.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 3.05D-03 6.91D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">103 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 5.45D-07 5.71D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 6.69D-11 5.53D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 9.12D-15 8.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 618 with 126 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 343.11 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">539.821 0.000 384.741 0.029 -0.152 104.775</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1140.292 0.000 758.050 0.114 -0.524 162.965</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">PT5670.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T05:11:44.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-100.70491 -100.70491 -18.84187 -9.97525 -9.97524 -9.97035 -9.97035 -9.93988 -9.93987 -9.93001 -9.92982 -9.92958 -9.92939 -9.92635 -9.92635 -9.92527 -9.92527 -9.92525 -9.92525 -9.92142 -9.92141 -9.91940 -9.91939 -9.90439 -9.90438 -9.18392 -9.18392 -7.00962 -7.00962 -6.99602 -6.99602 -6.99562 -6.99562 -1.03117 -0.81553 -0.81375 -0.79930 -0.77760 -0.76844 -0.73769 -0.72945 -0.70592 -0.69593 -0.69574 -0.68936 -0.65344 -0.64658 -0.63114 -0.57550 -0.57518 -0.56854 -0.56365 -0.54810 -0.53362 -0.51696 -0.49323 -0.47553 -0.45346 -0.44196 -0.43750 -0.42639 -0.42589 -0.41902 -0.41885 -0.40579 -0.40429 -0.39699 -0.39548 -0.39082 -0.38790 -0.38454 -0.36600 -0.35988 -0.35674 -0.35503 -0.35306 -0.34069 -0.33746 -0.33744 -0.32710 -0.32026 -0.31875 -0.31803 -0.31099 -0.30135 -0.29417 -0.27051 -0.27046 -0.26418 -0.24530 -0.24472 -0.23917 -0.23320 -0.22655 -0.17100</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.10486 -0.05646 -0.05467 -0.05091 -0.04975 -0.01602 -0.01550 -0.00067 0.01682 0.05827 0.06796 0.07166 0.07466 0.08434 0.09685 0.10181 0.10379 0.10452 0.11482 0.11638 0.12562 0.13211 0.13367 0.13584 0.14164 0.15076 0.15583 0.15691 0.16659 0.16721 0.18425 0.18516 0.18559 0.19228 0.19459 0.19481 0.21974 0.22248 0.22369 0.22780 0.23678 0.24049 0.24543 0.24816 0.25136 0.25863 0.26013 0.27328 0.27924 0.28210 0.28575 0.28784 0.29578 0.30288 0.30390 0.30402 0.30804 0.32102 0.32356 0.32389 0.33837 0.34197 0.34699 0.34730 0.35357 0.35533 0.36202 0.36512 0.36670 0.37110 0.37408 0.38189 0.38858 0.39070 0.39213 0.39929 0.39941 0.40422 0.41158 0.41293 0.41677 0.41931 0.41965 0.42148 0.42485 0.42935 0.43196 0.45921 0.46621 0.47333 0.47938 0.48694 0.49290 0.49836 0.50047 0.50697 0.51879 0.52671 0.54790 0.56996 0.57060 0.57600 0.57635 0.59195 0.59327 0.60674 0.61738 0.62384 0.62739 0.63714 0.65040 0.67770 0.68553 0.68994 0.69070 0.70175 0.71064 0.73399 0.74603 0.77490 0.77495 0.78177 0.78301 0.80366 0.81136 0.83393 0.83774 0.85323 0.86245 0.88669 0.90384 0.91271 0.92711 0.94751 0.97506 0.97617 0.98132 0.99492 0.99562 1.00912 1.01497 1.03106 1.04272 1.05669 1.06315 1.08403 1.08828 1.09957 1.11157 1.11205 1.13418 1.13801 1.14501 1.18820 1.19257 1.20679 1.21509 1.25053 1.25807 1.26997 1.31019 1.32068 1.32453 1.35065 1.38223 1.41010 1.45857 1.51359 1.57729 1.78637 5.87299 5.87313 5.90454 5.90529 5.90789 5.90908 8.80446 8.81238 22.23461 22.38921 22.42698 22.48177 22.51113 22.55427 22.55805 22.56736 22.58375 22.59614 22.61219 22.64416 22.65035 22.68336 22.69483 22.71110 22.71693 22.74817 22.75220 22.77506 22.78723 22.83541 41.53158 217.70611 217.71479</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl Cl O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.056837 -0.056837 -0.293210 0.189052 0.189051 0.097527 0.097525 0.381042 0.381039 -0.613137 -0.613140 0.368040 0.368038 -0.826060 -0.826058 -0.353922 -0.353922 -0.364972 -0.364972 -0.235711 -0.235708 -0.216180 -0.216180 -0.124049 -0.124050 0.226070 0.226070 0.234089 0.228401 0.228306 0.228342 0.234089 0.228365 0.218463 0.218464 0.258182 0.258181 0.253582 0.253581 0.254724 0.254724</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl Cl O C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.056837 -0.056837 -0.293210 0.189052 0.189051 0.097527 0.097525 0.381042 0.381039 -0.387067 -0.387070 0.368040 0.368038 -0.135264 -0.135263 -0.135460 -0.135458 -0.106790 -0.106790 0.017872 0.017873 0.038543 0.038543 -0.124049 -0.124050</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">-1.32483523e-05 1.82326846e+00 1.36117819e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.39820997e+02 -1.86224698e-04 3.84741335e+02 2.94326572e-02 -1.51782374e-01 1.04775276e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-21.1150 -11.6838 -6.2942 0.0004 0.0011 0.0017 4.2761 5.7584 33.2816</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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               <property>
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                        inline="InChI=1S/C22H16Cl2O/c1-13-11-19-20(12-14(13)2)22(16-5-9-18(24)10-6-16)25-21(19)15-3-7-17(23)8-4-15/h3-12H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,18,17,19,20,22,21,23,10,11,8,9,12,13,24,25,4,5,6,7,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:41ClClOC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;;s8;s4s8;s5s9;s6;s7;s8;s9;s12;s13;s12;s13;s16;s17;s18;s19;s1s20s22;s2s21s23;s10;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
