<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000040483</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.3319"
                        y3="-2.7118"
                        z3="-0.0019"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.3315"
                        y3="2.7118"
                        z3="-0.0014"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="0.7285"
                        y3="-0.0011"
                        z3="2.8118"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-3.4724"
                        y3="2.7193"
                        z3="-0.2055"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-3.4725"
                        y3="-2.7190"
                        z3="-0.2045"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-5.0411"
                        y3="0.0002"
                        z3="-0.3063"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="3.9278"
                        y3="-0.0017"
                        z3="-2.5544"/>
                  <atom elementType="Cl"
                        id="a8"
                        x3="5.4500"
                        y3="0.0014"
                        z3="0.3004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.5102"
                        y3="-0.0001"
                        z3="-0.0116"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9376"
                        y3="-0.0001"
                        z3="0.0828"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2129"
                        y3="-1.2079"
                        z3="-0.0575"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.2129"
                        y3="1.2080"
                        z3="-0.0575"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.5938"
                        y3="-0.0001"
                        z3="1.3137"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6753"
                        y3="0.0001"
                        z3="-1.1010"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.6048"
                        y3="1.2082"
                        z3="-0.1485"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.6049"
                        y3="-1.2079"
                        z3="-0.1487"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.3009"
                        y3="0.0001"
                        z3="-0.1941"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.0693"
                        y3="0.0002"
                        z3="-1.0538"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.9879"
                        y3="0.0001"
                        z3="1.3609"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.7258"
                        y3="0.0003"
                        z3="0.1770"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.1649"
                        y3="-0.0002"
                        z3="-2.0627"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.4993"
                        y3="0.0002"
                        z3="2.3214"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 2 Cl 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">427.75239999999985</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/C12H2Cl8/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,10,13,18,20,9,11,12,16,15,17,3,7,8,1,2,5,4,6/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s3s10;s10;s4s12;s5s11;s6s15s16;s7s14;s13;s8s18s19;s14;s19;/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-18953.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=000040483.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000040483</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 14 14 15 16 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">11 12 13 15 16 17 18 20 10 11 12 13 14 16 15 19 18 21 17 17 20 20 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.7438 1.744 1.73 1.7434 1.7433 1.7438 1.7288 1.7286 1.4509 1.3981 1.3984 1.3949 1.3948 1.395 1.3949 1.3949 1.3948 1.0887 1.395 1.3949 1.3949 1.395 1.0882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">10 10 11 9 9 13 1 1 9 2 2 9 3 3 10 10 10 18 4 4 12 5 5 11 6 6 15 7 7 14 13 13 20 8 8 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">11 12 12 13 14 14 9 16 16 9 15 15 10 19 19 18 21 21 12 17 17 11 17 17 15 16 16 14 20 20 20 22 22 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">120.244 120.2378 119.5183 121.7929 118.1991 120.008 119.3442 120.4118 120.244 119.3365 120.4175 120.246 121.927 118.0715 120.0015 119.9904 120.1143 119.8954 119.9239 120.081 119.9952 119.9134 120.0851 120.0014 120.0001 120.0047 119.9952 117.8348 122.1508 120.0144 119.9953 119.9713 120.0334 122.1688 117.8408 119.9904</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 1 1 9 9 2 2 9 9 3 3 10 10 10 10 21 21 4 4 12 12 5 5 11 11 7 7 14 14 13 13 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 19 19 19 19 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">13 14 13 14 1 16 1 16 2 15 2 15 3 19 3 19 18 21 18 21 5 17 5 17 4 17 4 17 20 22 20 22 7 20 7 20 6 16 6 16 6 15 6 15 8 19 8 19 8 18 8 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-90.0039 90.0054 90.0039 -89.9868 -0.0655 -179.9792 179.9268 0.0131 0.0476 179.9884 -179.9446 -0.0039 0.039 -179.9905 -179.9705 0.0 179.9956 -0.0274 0.0047 179.9817 0.1201 -179.9288 -179.9671 -0.016 -0.0474 179.9378 -179.9875 -0.0023 179.9716 -0.0345 0.0 179.9939 179.9195 -0.0095 -0.0575 -179.9865 -0.0743 179.9846 179.9405 -0.0006 0.0196 179.9608 -179.9314 0.0098 0.1123 -179.9164 -179.9619 0.0095 179.9678 -0.0047 -0.0261 -179.9987</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 12246 NPrTT= 57034 LenC2= 9391 LenP2D= 27546.</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= 268 RedAO= T EigKep= 1.77D-04 NBF= 268</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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 4 out of a maximum of 121</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="60">0.01416 0.01892 0.01920 0.02118 0.02132 0.02142 0.02147 0.02155 0.02155 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.15781 0.16001 0.16012 0.23644 0.24357 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25015 0.25027 0.25345 0.27493 0.31085 0.31102 0.31139 0.31306 0.31704 0.32641 0.32771 0.34969 0.35044 0.38252 0.42380 0.42572 0.42591 0.42732 0.46021 0.46030 0.46408 0.46466 0.46471 0.46483 0.46574 0.50553</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.06660626D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00118021 0.00000113 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000070 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="111">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="111">3.40786 3.40786 3.42412 3.39616 3.39616 3.39441 3.41230 3.40997 2.83113 2.67716 2.67717 2.67486 2.67382 2.67158 2.67157 2.65827 2.66057 2.06702 2.67465 2.67464 2.66940 2.66311 2.06535 2.11346 2.11344 2.05625 2.13306 2.09152 2.05860 2.07125 2.08971 2.12222 2.07125 2.08970 2.12222 2.09308 2.06360 2.12650 2.11173 2.08898 2.08248 2.10210 2.09516 2.08593 2.10210 2.09516 2.08593 2.09469 2.09468 2.09382 2.07271 2.11726 2.09321 2.08068 2.10704 2.09547 2.11897 2.06857 2.09565 -1.57501 1.56658 1.57504 -1.56654 0.01142 -3.13523 -3.13836 -0.00183 -0.01145 3.13526 3.13834 0.00187 0.00002 3.14155 -3.14158 -0.00005 3.14159 0.00001 0.00000 -3.14157 -0.00434 3.13755 -3.14081 0.00107 0.00436 -3.13756 3.14078 -0.00114 3.14157 0.00000 0.00004 -3.14153 -3.14155 0.00005 0.00002 -3.14155 0.00035 3.14159 -3.14093 0.00032 -0.00034 -3.14159 3.14096 -0.00029 -0.00008 3.14154 3.14149 -0.00007 -3.14154 0.00003 0.00003 3.14159</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="111">-0.00004 -0.00004 0.00051 -0.00047 -0.00047 -0.00035 -0.00008 -0.00013 -0.00072 0.00003 0.00003 -0.00039 0.00013 -0.00034 -0.00034 -0.00010 -0.00003 -0.00008 -0.00002 -0.00002 -0.00044 0.00010 -0.00012 0.00009 0.00009 -0.00018 0.00013 -0.00004 -0.00010 -0.00002 -0.00010 0.00012 -0.00002 -0.00010 0.00012 -0.00006 -0.00027 0.00034 -0.00018 0.00008 0.00011 -0.00008 0.00011 -0.00003 -0.00008 0.00011 -0.00003 0.00000 0.00000 0.00000 -0.00024 0.00006 0.00018 -0.00031 0.00013 0.00018 0.00012 -0.00019 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 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="111">0.00101 0.00101 0.00187 0.00038 0.00038 0.00049 0.00115 0.00117 -0.00057 -0.00025 -0.00026 -0.00040 0.00014 -0.00038 -0.00038 -0.00027 -0.00024 -0.00011 -0.00028 -0.00027 -0.00052 -0.00002 -0.00024 0.00026 0.00026 -0.00052 0.00003 0.00025 -0.00028 -0.00038 0.00000 0.00039 -0.00038 0.00000 0.00039 -0.00059 -0.00042 0.00101 -0.00049 0.00026 0.00023 0.00020 -0.00007 -0.00013 0.00021 -0.00007 -0.00013 0.00000 -0.00001 0.00001 -0.00029 -0.00015 0.00044 -0.00102 0.00049 0.00053 -0.00009 -0.00025 0.00035 -0.00013 -0.00013 0.00013 0.00013 0.00003 0.00027 -0.00022 0.00002 -0.00003 -0.00025 0.00022 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00013 0.00021 -0.00012 -0.00004 -0.00012 -0.00024 0.00010 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00003 0.00000 0.00004 -0.00003 -0.00011 0.00009 0.00000 0.00002 0.00010 -0.00006 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="111">-0.00055 -0.00055 0.00085 -0.00169 -0.00169 -0.00135 -0.00071 -0.00089 -0.00151 0.00031 0.00032 -0.00058 0.00030 -0.00050 -0.00049 -0.00002 0.00014 -0.00016 0.00020 0.00022 -0.00063 0.00030 -0.00020 0.00025 0.00026 -0.00051 0.00057 -0.00030 -0.00027 0.00013 -0.00048 0.00034 0.00013 -0.00047 0.00034 0.00001 -0.00096 0.00095 -0.00049 0.00013 0.00037 -0.00046 0.00053 -0.00007 -0.00048 0.00054 -0.00007 0.00001 0.00003 -0.00004 -0.00086 0.00033 0.00053 -0.00084 0.00026 0.00058 0.00054 -0.00067 0.00013 0.00032 0.00031 -0.00032 -0.00033 -0.00023 -0.00143 0.00039 -0.00080 0.00028 0.00136 -0.00035 0.00074 -0.00005 0.00008 -0.00004 0.00009 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00079 0.00123 0.00041 -0.00010 0.00081 -0.00119 -0.00028 0.00006 0.00002 -0.00006 -0.00010 0.00000 -0.00008 0.00001 -0.00008 0.00001 0.00077 -0.00090 -0.00013 0.00002 -0.00074 0.00083 0.00007 0.00005 0.00002 0.00013 0.00011 -0.00006 -0.00003 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="111">0.00046 0.00046 0.00272 -0.00131 -0.00131 -0.00086 0.00045 0.00027 -0.00208 0.00006 0.00006 -0.00098 0.00044 -0.00088 -0.00086 -0.00029 -0.00010 -0.00028 -0.00007 -0.00005 -0.00116 0.00028 -0.00044 0.00050 0.00052 -0.00102 0.00060 -0.00005 -0.00056 -0.00025 -0.00048 0.00073 -0.00025 -0.00048 0.00073 -0.00058 -0.00138 0.00196 -0.00099 0.00039 0.00059 -0.00026 0.00046 -0.00020 -0.00027 0.00047 -0.00020 0.00001 0.00003 -0.00004 -0.00115 0.00018 0.00097 -0.00186 0.00075 0.00111 0.00045 -0.00092 0.00048 0.00019 0.00018 -0.00019 -0.00020 -0.00020 -0.00115 0.00017 -0.00078 0.00025 0.00111 -0.00013 0.00074 -0.00006 0.00004 -0.00005 0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00015 -0.00058 0.00111 0.00038 -0.00022 0.00057 -0.00109 -0.00030 0.00005 0.00002 -0.00004 -0.00007 0.00000 -0.00005 0.00001 -0.00004 -0.00002 0.00066 -0.00081 -0.00013 0.00004 -0.00064 0.00077 0.00009 0.00004 0.00001 0.00009 0.00006 -0.00004 -0.00001 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="111">3.40832 3.40832 3.42684 3.39484 3.39485 3.39354 3.41275 3.41025 2.82905 2.67722 2.67722 2.67388 2.67425 2.67071 2.67071 2.65798 2.66047 2.06674 2.67458 2.67458 2.66824 2.66339 2.06491 2.11397 2.11397 2.05523 2.13367 2.09147 2.05805 2.07099 2.08923 2.12295 2.07099 2.08923 2.12295 2.09250 2.06222 2.12846 2.11074 2.08937 2.08308 2.10184 2.09562 2.08573 2.10183 2.09563 2.08573 2.09470 2.09470 2.09378 2.07156 2.11744 2.09418 2.07881 2.10779 2.09658 2.11941 2.06765 2.09613 -1.57482 1.56677 1.57485 -1.56675 0.01122 -3.13639 -3.13819 -0.00261 -0.01120 3.13638 3.13821 0.00260 -0.00004 3.14159 3.14156 0.00000 -3.14159 0.00001 0.00000 -3.14159 -0.00418 3.13697 -3.13970 0.00145 0.00414 -3.13698 3.13969 -0.00144 -3.14156 0.00003 -0.00001 3.14159 -3.14156 0.00000 0.00003 3.14159 0.00032 -3.14094 3.14145 0.00019 -0.00030 3.14096 -3.14146 -0.00020 -0.00005 3.14155 3.14158 -0.00001 -3.14158 0.00001 0.00001 -3.14158</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">0.000717 0.000156 0.005581 0.001180</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">-4.992148e-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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 4 5 6 7 8 9 9 9 10 10 11 12 13 14 14 15 16 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">11 12 13 15 16 17 18 20 10 11 12 13 14 16 15 19 18 21 17 17 20 20 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.8034 1.8034 1.812 1.7972 1.7972 1.7962 1.8057 1.8045 1.4982 1.4167 1.4167 1.4155 1.4149 1.4137 1.4137 1.4067 1.4079 1.0938 1.4154 1.4154 1.4126 1.4093 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =   -0.0005|-DE/DX =   -0.0005|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0007|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">10 10 11 9 9 13 1 1 9 2 2 9 3 3 10 10 10 18 4 4 12 5 5 11 6 6 15 7 7 14 13 13 20 8 8 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">11 12 12 13 14 14 9 16 16 9 15 15 10 19 19 18 21 21 12 17 17 11 17 17 15 16 16 14 20 20 20 22 22 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">121.0924 121.0914 117.8145 122.2155 119.8353 117.9493 118.6736 119.7315 121.5943 118.6737 119.7312 121.5944 119.9246 118.2358 121.8396 120.993 119.6895 119.3175 120.4415 120.0438 119.5147 120.4416 120.0436 119.5148 120.0166 120.0161 119.9672 118.7577 121.31 119.9324 119.2139 120.7243 120.0618 121.4079 118.5202 120.0719</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 1 1 9 9 2 2 9 9 3 3 10 10 10 10 21 21 4 4 12 12 5 5 11 11 7 7 14 14 13 13 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 19 19 19 19 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">13 14 13 14 1 16 1 16 2 15 2 15 3 19 3 19 18 21 18 21 5 17 5 17 4 17 4 17 20 22 20 22 7 20 7 20 6 16 6 16 6 15 6 15 8 19 8 19 8 18 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-90.2417 89.7587 90.2433 -89.7564 0.6546 -179.6356 -179.8149 -0.1051 -0.656 179.6374 179.8135 0.1069 0.0009 179.9975 180.0006 -0.0029 -180.0001 0.0008 0.0003 -179.9989 -0.2484 179.7684 -179.9553 0.0616 0.2497 -179.7687 179.9533 -0.0651 -180.0014 0.0002 0.002 180.0036 -179.9978 0.0031 0.0014 180.0023 0.0199 -180.0002 180.0382 0.0181 -0.0197 180.0004 -180.0365 -0.0164 -0.0048 179.9969 179.9943 -0.004 -179.9969 0.0015 0.0015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.3319"
                                 y3="-2.7118"
                                 z3="-0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.3315"
                                 y3="2.7118"
                                 z3="-0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="0.7285"
                                 y3="-0.0011"
                                 z3="2.8118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-3.4724"
                                 y3="2.7193"
                                 z3="-0.2055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-3.4725"
                                 y3="-2.7190"
                                 z3="-0.2045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-5.0411"
                                 y3="0.0002"
                                 z3="-0.3063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="3.9278"
                                 y3="-0.0017"
                                 z3="-2.5544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a8"
                                 x3="5.4500"
                                 y3="0.0014"
                                 z3="0.3004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.5102"
                                 y3="-0.0001"
                                 z3="-0.0116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.9376"
                                 y3="-0.0001"
                                 z3="0.0828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.2129"
                                 y3="-1.2079"
                                 z3="-0.0575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.2129"
                                 y3="1.2080"
                                 z3="-0.0575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.5938"
                                 y3="-0.0001"
                                 z3="1.3137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.6753"
                                 y3="0.0001"
                                 z3="-1.1010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.6048"
                                 y3="1.2082"
                                 z3="-0.1485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.6049"
                                 y3="-1.2079"
                                 z3="-0.1487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.3009"
                                 y3="0.0001"
                                 z3="-0.1941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.0693"
                                 y3="0.0002"
                                 z3="-1.0538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.9879"
                                 y3="0.0001"
                                 z3="1.3609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.7258"
                                 y3="0.0003"
                                 z3="0.1770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.1649"
                                 y3="-0.0002"
                                 z3="-2.0627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.4993"
                                 y3="0.0002"
                                 z3="2.3214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 2 Cl 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">427.75239999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H2Cl8/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,10,13,18,20,9,11,12,16,15,17,3,7,8,1,2,5,4,6/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s3s10;s10;s4s12;s5s11;s6s15s16;s7s14;s13;s8s18s19;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.423600 0.000000 4.048364 4.049385 0.000000 6.277025 3.147533 5.843991 0.000000 3.147136 6.276999 5.842384 5.438300 0.000000 5.442809 5.442984 6.558265 3.140778 3.140847 0.000000 5.657291 5.658845 6.247529 8.227037 8.226189 9.246357 0.000000 6.393998 6.392425 5.347869 9.340885 9.341654 10.508628 3.235272 0.000000 2.717573 2.717800 3.083175 4.025837 4.025525 4.540474 5.114849 5.968361 0.000000 2.995350 2.995347 2.736999 5.189061 5.188828 5.991348 3.986994 4.517644 1.450874 0.000000 1.743837 4.017967 3.668553 4.533227 2.722283 4.022005 5.840910 6.781205 1.398097 2.470448 0.000000 4.017970 1.743969 3.669310 2.722365 4.533071 4.021915 5.841633 6.780724 1.398356 2.470595 2.415900 0.000000 3.576652 3.576405 1.730043 5.947225 5.946826 6.829810 4.517716 3.987111 2.486611 1.394888 3.349110 3.349218 0.000000 3.548419 3.548194 4.025722 5.890228 5.890421 6.763252 2.680696 4.026448 2.441967 1.394842 3.299978 3.299941 2.416075 0.000000 4.533648 2.729532 4.619164 1.743388 4.022305 2.723917 7.065909 8.157063 2.421999 3.749945 2.789840 1.394872 4.607197 4.548188 0.000000 2.729431 4.533662 4.618710 4.022273 1.743349 2.723860 7.065301 8.157543 2.421848 3.749891 1.394984 2.789723 4.607220 4.548214 2.416100 0.000000 4.025705 4.025890 5.027077 2.724627 2.724529 1.743813 7.604283 8.764861 2.796661 4.247535 2.416127 2.416077 5.121674 5.058165 1.395041 1.394898 0.000000 4.475444 4.475015 4.519094 7.134911 7.135160 8.144774 1.728822 2.738903 3.728136 2.415782 4.559535 4.559455 2.789652 1.394799 5.871477 5.871563 6.427949 0.000000 4.498077 4.497510 2.685144 7.182140 7.181974 8.200268 4.026536 2.680783 3.757720 2.416044 4.595415 4.595389 1.394899 2.789959 5.917439 5.917564 6.478197 2.416072 0.000000 4.883894 4.883210 3.990737 7.704113 7.704262 8.780212 2.738860 1.728611 4.240196 2.789791 5.089744 5.089625 2.416094 2.416161 6.453020 6.453185 7.036493 1.394941 1.395032 0.000000 3.720226 3.720634 4.893996 5.687655 5.687729 6.449758 2.806312 4.893498 2.648202 2.157507 3.336660 3.336841 3.403532 1.088749 4.397162 4.396968 4.840975 2.155138 3.878707 3.402127 0.000000 5.237438 5.236717 2.813863 7.898312 7.898115 8.935504 4.894593 2.808856 4.638855 3.402005 5.415118 5.415051 2.155549 3.878118 6.694752 6.694935 7.250549 3.402481 1.088159 2.156329 4.966866 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2979790 0.1067818 0.0964515</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-100.73285 -100.73165 -100.72981 -10.01050 -10.00727 -10.00723 -10.00608 -10.00606 -9.99498 -9.99150 -9.99133 -9.97008 -9.95843 -9.94806 -9.94772 -9.22082 -9.22053 -9.22051 -9.21911 -9.21909 -9.21355 -9.21231 -9.21052 -7.04703 -7.04650 -7.04649 -7.04523 -7.04523 -7.03909 -7.03805 -7.03623 -7.03269 -7.03248 -7.03247 -7.03154 -7.03138 -7.03137 -7.03097 -7.03097 -7.02987 -7.02987 -7.02543 -7.02473 -7.02417 -7.02332 -7.02236 -7.02156 -0.90647 -0.88088 -0.86512 -0.85827 -0.84377 -0.82207 -0.82054 -0.80892 -0.78796 -0.77847 -0.73576 -0.69704 -0.68659 -0.67422 -0.61281 -0.59574 -0.58298 -0.55645 -0.52091 -0.50599 -0.49159 -0.48227 -0.45479 -0.44465 -0.43727 -0.43202 -0.43135 -0.42395 -0.41260 -0.40912 -0.39720 -0.37998 -0.37648 -0.37438 -0.35670 -0.35652 -0.33008 -0.32472 -0.31915 -0.31826 -0.31616 -0.30666 -0.30474 -0.29559 -0.29389 -0.29366 -0.29079 -0.28528 -0.27524 -0.25259 -0.24858 -0.24128 -0.23392</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.08596 -0.08476 -0.08316 -0.07716 -0.07072 -0.03554 -0.02728 -0.00859 0.00120 0.02250 0.03766 0.03994 0.05545 0.06625 0.10827 0.12905 0.13766 0.15959 0.16852 0.17490 0.19696 0.21235 0.21958 0.23326 0.24578 0.24879 0.24939 0.26785 0.29408 0.30418 0.31313 0.31583 0.31922 0.32548 0.32930 0.33522 0.34706 0.35372 0.35448 0.35497 0.35592 0.36238 0.37243 0.37999 0.39298 0.39351 0.40169 0.40330 0.41919 0.44325 0.45187 0.45374 0.46815 0.47926 0.48367 0.48769 0.50848 0.51544 0.52947 0.54555 0.55092 0.57014 0.58226 0.58478 0.60690 0.62598 0.62662 0.63134 0.64093 0.64809 0.65443 0.65537 0.66370 0.68241 0.68600 0.69727 0.70435 0.70853 0.71505 0.72874 0.72926 0.73451 0.76484 0.77017 0.77938 0.78693 0.81151 0.82366 0.86584 0.88523 0.89245 0.90710 0.91014 0.92846 0.94286 0.95351 0.98113 1.01317 1.02643 1.02870 1.04126 1.13375 1.14036 1.14803 1.15718 1.20539 1.21724 1.23293 1.27719 1.31303 1.40272 5.81062 5.81457 5.83377 5.83472 5.83529 5.84304 5.84568 5.86160 5.86352 5.86528 5.86980 5.87061 5.87176 5.87725 5.88292 5.88718 5.88728 5.89435 5.89781 5.89839 5.90920 5.93652 5.95704 5.99009 8.64611 8.75231 8.82196 8.87800 8.89714 8.92431 8.94941 8.98183 22.17835 22.37354 22.49572 22.51134 22.55291 22.58001 22.64020 22.64408 22.66094 22.67624 22.77844 22.79194 217.53645 217.65810 217.73653 217.80425 217.81643 217.85157 217.88110 217.90558</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="268">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="268">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="268">-100.74072 -100.74034 -100.74033 -100.73892 -100.73892 -100.73285 -100.73165 -100.72981 -10.01050 -10.00727 -10.00723 -10.00608 -10.00606 -9.99498 -9.99150 -9.99133 -9.97008 -9.95843 -9.94806 -9.94772 -9.22082 -9.22053 -9.22051 -9.21911 -9.21909 -9.21355 -9.21231 -9.21052 -7.04703 -7.04650 -7.04649 -7.04523 -7.04523 -7.03909 -7.03805 -7.03623 -7.03269 -7.03248 -7.03247 -7.03154 -7.03138 -7.03137 -7.03097 -7.03097 -7.02987 -7.02987 -7.02543 -7.02473 -7.02417 -7.02332 -7.02236 -7.02156 -0.90647 -0.88088 -0.86512 -0.85827 -0.84377 -0.82207 -0.82054 -0.80892 -0.78796 -0.77847 -0.73576 -0.69704 -0.68659 -0.67422 -0.61281 -0.59574 -0.58298 -0.55645 -0.52091 -0.50599 -0.49159 -0.48227 -0.45479 -0.44465 -0.43727 -0.43202 -0.43135 -0.42395 -0.41260 -0.40912 -0.39720 -0.37998 -0.37648 -0.37438 -0.35670 -0.35652 -0.33008 -0.32472 -0.31915 -0.31826 -0.31616 -0.30666 -0.30474 -0.29559 -0.29389 -0.29366 -0.29079 -0.28528 -0.27524 -0.25259 -0.24858 -0.24128 -0.23392 -0.08596 -0.08476 -0.08316 -0.07716 -0.07072 -0.03554 -0.02728 -0.00859 0.00120 0.02250 0.03766 0.03994 0.05545 0.06625 0.10827 0.12905 0.13766 0.15959 0.16852 0.17490 0.19696 0.21235 0.21958 0.23326 0.24578 0.24879 0.24939 0.26785 0.29408 0.30418 0.31313 0.31583 0.31922 0.32548 0.32930 0.33522 0.34706 0.35372 0.35448 0.35497 0.35592 0.36238 0.37243 0.37999 0.39298 0.39351 0.40169 0.40330 0.41919 0.44325 0.45187 0.45374 0.46815 0.47926 0.48367 0.48769 0.50848 0.51544 0.52947 0.54555 0.55092 0.57014 0.58226 0.58478 0.60690 0.62598 0.62662 0.63134 0.64093 0.64809 0.65443 0.65537 0.66370 0.68241 0.68600 0.69727 0.70435 0.70853 0.71505 0.72874 0.72926 0.73451 0.76484 0.77017 0.77938 0.78693 0.81151 0.82366 0.86584 0.88523 0.89245 0.90710 0.91014 0.92846 0.94286 0.95351 0.98113 1.01317 1.02643 1.02870 1.04126 1.13375 1.14036 1.14803 1.15718 1.20539 1.21724 1.23293 1.27719 1.31303 1.40272 5.81062 5.81457 5.83377 5.83472 5.83529 5.84304 5.84568 5.86160 5.86352 5.86528 5.86980 5.87061 5.87176 5.87725 5.88292 5.88718 5.88728 5.89435 5.89781 5.89839 5.90920 5.93652 5.95704 5.99009 8.64611 8.75231 8.82196 8.87800 8.89714 8.92431 8.94941 8.98183 22.17835 22.37354 22.49572 22.51134 22.55291 22.58001 22.64020 22.64408 22.66094 22.67624 22.77844 22.79194 217.53645 217.65810 217.73653 217.80425 217.81643 217.85157 217.88110 217.90558</array>
                     <matrix cols="268"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="268">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="268">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="268">0.74384 1.22400 0.97498 1.00901 1.09605 0.92207 1.79839 1.78745 1.80214 0.22707 0.22801 0.22719 0.87507 0.73502 0.91735 0.80442 0.61084 0.93684 0.74384 1.22400 0.97498 1.00901 1.09605 0.92208 1.79838 1.78745 1.80214 0.22707 0.22801 0.22719 0.87500 0.73505 0.91734 0.80437 0.61099 0.93686 0.74382 1.22403 0.97469 1.00934 1.09118 0.92767 1.79881 1.80230 1.78741 0.22705 0.22725 0.22798 0.87983 0.91871 0.73494 0.83481 0.94429 0.61345 0.74384 1.22400 0.97493 1.00923 1.09666 0.91566 1.79879 1.78692 1.80224 0.22706 0.22815 0.22740 0.88012 0.72747 0.91653 0.80953 0.60146 0.94667 0.74384 1.22400 0.97493 1.00923 1.09665 0.91566 1.79879 1.78692 1.80224 0.22706 0.22815 0.22740 0.88013 0.72746 0.91654 0.80953 0.60143 0.94669 0.74384 1.22400 0.97495 1.00925 1.09756 0.91298 1.78113 1.80458 1.80216 0.22871 0.22649 0.22739 0.65262 0.95505 0.91568 0.49635 0.90840 0.94405 0.74383 1.22403 0.97462 1.00954 1.09265 0.91954 1.79912 1.80235 1.78705 0.22699 0.22744 0.22809 0.88422 0.91740 0.72978 0.83488 0.95296 0.60493 0.74383 1.22402 0.97464 1.00958 1.09313 0.91850 1.78227 1.80231 1.80387 0.22841 0.22744 0.22664 0.66942 0.91696 0.94462 0.50497 0.95186 0.92778 1.17423 0.81374 0.75106 0.31714 0.92660 0.90270 0.82073 -0.13358 -0.46766 0.21712 1.17423 0.81377 0.74914 0.36725 0.91106 0.82192 0.91938 -0.14185 0.24304 -0.29861 1.17431 0.81377 0.73432 0.71471 0.90211 0.84275 0.85956 0.07566 0.03307 0.24695 1.17431 0.81377 0.73431 0.71479 0.90207 0.84266 0.85955 0.07556 0.03312 0.24694 1.17433 0.81378 0.74134 0.70734 0.91932 0.84507 0.84008 0.09240 0.24820 -0.01162 1.17434 0.81390 0.75267 0.52086 0.90786 0.77914 0.94864 0.00720 0.20273 0.19406 1.17429 0.81387 0.73449 0.64653 0.90573 0.83605 0.87060 -0.04325 -0.06885 0.23441 1.17429 0.81387 0.73449 0.64648 0.90571 0.83609 0.87061 -0.04325 -0.06896 0.23442 1.17429 0.81388 0.73269 0.68824 0.80629 0.93639 0.86732 -0.04869 -0.06717 0.23153 1.17432 0.81390 0.74301 0.63736 0.92218 0.85591 0.83380 0.01744 0.24211 -0.11533 1.17432 0.81398 0.75064 0.50005 0.91075 0.78888 0.94063 -0.02363 0.20617 0.10441 1.17433 0.81391 0.74394 0.65127 0.80684 0.85012 0.95056 -0.05711 0.24194 -0.04629 0.51156 0.20673 0.50941 0.20671</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0637 -0.0003 0.0669</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0923</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-173.0464 -170.0931 -165.5900</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0002 4.2492 0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.4699 -0.5166 3.9864 -0.0002 4.2492 0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.1127 0.0128 4.2846 15.9663 0.0100 22.0393 21.9773 0.0000 1.2220 0.0124</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9567.3177 -2482.9328 -1458.4444 0.0175 137.7051 0.0065 -0.0220 68.2693 0.0105 -2006.3996 -1815.4709 -686.4078 0.0036 20.5801 -0.0206</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="-0.359375"
                                 y3="-2.771216"
                                 z3="0.003602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.359327"
                                 y3="2.771234"
                                 z3="0.003235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="0.710806"
                                 y3="0.000152"
                                 z3="2.86146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-3.571401"
                                 y3="2.782898"
                                 z3="-0.202538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-3.571462"
                                 y3="-2.782845"
                                 z3="-0.202222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-5.175618"
                                 y3="0.000023"
                                 z3="-0.302716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="4.065221"
                                 y3="-0.00007"
                                 z3="-2.613644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a8"
                                 x3="5.600796"
                                 y3="-0.000194"
                                 z3="0.297507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.535088"
                                 y3="0.000006"
                                 z3="-0.012887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.9607"
                                 y3="0.000011"
                                 z3="0.071606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.265243"
                                 y3="-1.213149"
                                 z3="-0.059184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.265221"
                                 y3="1.213171"
                                 z3="-0.059362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.646556"
                                 y3="0.000085"
                                 z3="1.309819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.732736"
                                 y3="-0.000053"
                                 z3="-1.114129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.676196"
                                 y3="1.225557"
                                 z3="-0.14675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.676223"
                                 y3="-1.225517"
                                 z3="-0.146609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.382875"
                                 y3="0.00002"
                                 z3="-0.190642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.139725"
                                 y3="-0.000048"
                                 z3="-1.063143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.051504"
                                 y3="0.000036"
                                 z3="1.379938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.799779"
                                 y3="-0.000046"
                                 z3="0.185748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.232038"
                                 y3="-0.000092"
                                 z3="-2.086621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.562369"
                                 y3="0.000036"
                                 z3="2.346132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 2 Cl 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">427.75239999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H2Cl8/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,10,13,18,20,9,11,12,16,15,17,3,7,8,1,2,5,4,6/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s3s10;s10;s4s12;s5s11;s6s15s16;s7s14;s13;s8s18s19;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.542450 0.000000 4.122272 4.122321 0.000000 6.419330 3.218679 5.955590 0.000000 3.218696 6.419331 5.955589 5.565744 0.000000 5.565052 5.565058 6.682963 3.213712 3.213685 0.000000 5.840057 5.839932 6.420971 8.477991 8.478073 9.525413 0.000000 6.579405 6.579550 5.521400 9.598168 9.598083 10.793117 3.291321 0.000000 2.776836 2.776843 3.132750 4.123064 4.123066 4.649572 5.284579 6.143729 0.000000 3.070329 3.070313 2.801024 5.325368 5.325388 6.147724 4.104707 4.645592 1.498172 0.000000 1.803362 4.086549 3.729213 4.615984 2.793395 4.101479 6.034125 6.981473 1.416691 2.538441 0.000000 4.086547 1.803364 3.729249 2.793386 4.615983 4.101482 6.034063 6.981533 1.416695 2.538431 2.426320 0.000000 3.661977 3.661966 1.811965 6.103961 6.103989 7.010159 4.609068 4.081763 2.551298 1.415476 3.438703 3.438703 0.000000 3.647684 3.647637 4.104832 6.058851 6.058880 6.955843 2.772910 4.117596 2.521063 1.414923 3.401821 3.401793 2.425479 0.000000 4.622171 2.789174 4.692838 1.797169 4.107538 2.788076 7.282474 8.379047 2.470676 3.844041 2.818820 1.413733 4.723300 4.677245 0.000000 2.789182 4.622172 4.692836 4.107537 1.797169 2.788062 7.282517 8.379003 2.470678 3.844053 1.413741 2.818818 4.723315 4.677262 2.451074 0.000000 4.105976 4.105978 5.106226 2.789282 2.789272 1.796243 7.832309 8.996923 2.853329 4.351484 2.444059 2.444059 5.248481 5.198298 1.415366 1.415357 0.000000 4.589228 4.589175 4.615425 7.316053 7.316090 8.350040 1.805713 2.812159 3.821948 2.456787 4.677957 4.677929 2.803659 1.407912 6.013885 6.013905 6.580696 0.000000 4.605240 4.605281 2.770158 7.356047 7.356042 8.397432 4.120233 2.769575 3.847545 2.466414 4.709267 4.709288 1.406697 2.821262 6.053035 6.053031 6.623289 2.444673 0.000000 5.001112 5.001147 4.086709 7.888589 7.888580 8.988679 2.811948 1.804481 4.339415 2.841373 5.214025 5.214039 2.428973 2.441791 6.599311 6.599306 7.192509 1.412586 1.409257 0.000000 3.818476 3.818401 4.975459 5.862408 5.862448 6.651344 2.881784 4.976958 2.724538 2.175217 3.437793 3.437745 3.421642 1.093819 4.532064 4.532088 4.989204 2.164897 3.915034 3.428842 0.000000 5.342973 5.343071 2.897753 8.070360 8.070321 9.130653 4.985202 2.889991 4.728015 3.455742 5.528399 5.528447 2.178138 3.914200 6.829060 6.829039 7.394027 3.435372 1.092938 2.173390 5.007968 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2862329 0.1013097 0.0915041</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= 240 240 242 243 243 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 12246 NPrTT= 57034 LenC2= 9261 LenP2D= 27114.</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= 268 RedAO= T EigKep= 2.35D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 238 241 241 241 241 MxSgAt= 22 MxSgA2= 22.</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">-4137.35989243407</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.35643783790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003454596170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.43835547005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081917632147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.35946029531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.078895174738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.59537856931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235918273998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.61198431392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016605744611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.61466466771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002680353791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.61490305114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000238383431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.61492523540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022184255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.61492634105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001105656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.61525914261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000332801554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.61525990887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000766267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.61525953471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000374166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.61526002384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000489128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.61526003052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.61526003104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.61526003109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.61526003119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.61526003113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000064</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">-4137.61526003</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.126598774816e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.521630820612e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.247771397677e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=659645319.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237818 IEndB=      237818 NGot=  4160749568 MDV=  3510836670</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3510836670 LenY=  3510764405</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  36046 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.50446702e-02 -1.37377509e-04 2.63024603e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013715683 -0.023238664 0.001181397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013673638 0.023181149 0.001171706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021062442 -0.000003832 0.031104324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013884919 0.023152343 -0.000915893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013913303 -0.023169280 -0.000932497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025635277 -0.000001665 -0.001673890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021122742 0.000005382 -0.031762930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037204550 -0.000000203 0.000487273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008441414 0.000138454 0.001871992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003921521 0.000036855 -0.002829832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006444037 0.012489302 -0.001001445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006275589 -0.012563530 -0.000936128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021281520 -0.000027362 -0.016396193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002213481 -0.000007202 -0.002324593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002804268 -0.000694918 0.000193048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002882042 0.000629446 0.000279164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004793491 0.000067479 0.000412433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013045296 -0.000052527 0.008942569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001314957 0.000019715 0.008172007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017372390 0.000036945 0.004871169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001319664 0.000003583 -0.002631067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002466439 -0.000001470 0.002717387</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037204550</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012160663</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">-4137.63592344640</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63596904360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045597191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63595875283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010290763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63597546497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016712138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63597597836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000513393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63597605878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63597606370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63597606450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63597606463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63597606467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-4137.63597606</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">4.125095558238e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.508817880740e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.184567288186e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=659645319.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237818 IEndB=      237818 NGot=  4160749568 MDV=  3510836670</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3510836670 LenY=  3510764405</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  36046 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="268">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="268">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="268">-100.743361 -100.741975 -100.741975 -100.741461 -100.741460 -100.732644 -100.732067 -100.730972 -10.023230 -10.020030 -10.020001 -10.018895 -10.018893 -10.007740 -10.004413 -10.003989 -9.986641 -9.975005 -9.959640 -9.959540 -9.222145 -9.220772 -9.220758 -9.220294 -9.220281 -9.211511 -9.210990 -9.209850 -7.048774 -7.047383 -7.047383 -7.046668 -7.046667 -7.037764 -7.036979 -7.036109 -7.034042 -7.032999 -7.032629 -7.032628 -7.032273 -7.032270 -7.031660 -7.031660 -7.031332 -7.031331 -7.023447 -7.022964 -7.022733 -7.022463 -7.021741 -7.021107 -0.893765 -0.866796 -0.849499 -0.842255 -0.825296 -0.808403 -0.804619 -0.799028 -0.779964 -0.774161 -0.735506 -0.701984 -0.691102 -0.680372 -0.612814 -0.595112 -0.583497 -0.559663 -0.513596 -0.504319 -0.485584 -0.479353 -0.451917 -0.442597 -0.433706 -0.430975 -0.425711 -0.421379 -0.405907 -0.405433 -0.392249 -0.375875 -0.374309 -0.368894 -0.352280 -0.347621 -0.324004 -0.320574 -0.319444 -0.318666 -0.314346 -0.305916 -0.305021 -0.295737 -0.293940 -0.293654 -0.292141 -0.284801 -0.278105 -0.258580 -0.254989 -0.247624 -0.241223 -0.108770 -0.097429 -0.093893 -0.087438 -0.080846 -0.068797 -0.054639 -0.039393 -0.035102 -0.010405 0.001482 0.010726 0.038461 0.051490 0.104561 0.120676 0.136360 0.149747 0.164986 0.171355 0.192968 0.202776 0.202915 0.229445 0.230277 0.244992 0.250191 0.266774 0.288826 0.293571 0.303275 0.303826 0.315849 0.319115 0.323339 0.331505 0.332852 0.339640 0.345044 0.346940 0.349626 0.355286 0.364841 0.372984 0.383573 0.385087 0.387159 0.393071 0.408112 0.432689 0.444861 0.446409 0.460331 0.473961 0.478351 0.478828 0.493670 0.503065 0.516758 0.526702 0.538322 0.555742 0.570398 0.584650 0.595047 0.613638 0.624639 0.625482 0.633640 0.643860 0.644824 0.651050 0.659809 0.678296 0.682598 0.690506 0.699034 0.702755 0.702960 0.719315 0.723658 0.732391 0.760177 0.770343 0.775176 0.782190 0.803489 0.818241 0.856528 0.869111 0.881005 0.886994 0.894711 0.913179 0.928017 0.937883 0.958388 0.993565 1.006450 1.010125 1.022900 1.123361 1.123908 1.144353 1.158018 1.184212 1.203813 1.221293 1.263813 1.289051 1.380919 5.802370 5.812900 5.830355 5.832676 5.834205 5.838107 5.842252 5.859405 5.859866 5.864593 5.865808 5.870453 5.870775 5.874994 5.879309 5.884718 5.888455 5.891970 5.895419 5.895983 5.907808 5.933181 5.950295 5.984754 8.616195 8.710277 8.783377 8.825273 8.856504 8.889370 8.915836 8.941594 22.165210 22.358305 22.481985 22.497394 22.536278 22.561657 22.618225 22.623704 22.634573 22.640391 22.746077 22.757012 217.498739 217.605073 217.687544 217.736511 217.765805 217.805970 217.838209 217.856334</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="268">137.016823 137.016796 137.016845 137.016795 137.016815 137.016855 137.016835 137.016852 15.955425 15.954346 15.956053 15.954779 15.955081 15.955903 15.955159 15.955682 15.953438 15.953812 15.953470 15.953874 21.398441 21.398465 21.398429 21.398449 21.398409 21.398314 21.398285 21.398310 20.478295 20.478308 20.478322 20.478574 20.478588 20.478639 20.478934 20.478639 20.498103 20.498866 20.498130 20.498137 20.497862 20.497912 20.498805 20.498821 20.498541 20.498554 20.497910 20.497760 20.498356 20.497917 20.497940 20.498302 1.829389 1.852004 2.378624 2.320995 2.505188 2.902910 2.710999 2.994784 2.697921 2.495883 2.187728 2.229213 2.517949 2.370961 1.864833 1.654062 2.093858 2.018084 1.357946 1.798093 1.352611 2.002775 2.120656 2.048135 2.187330 1.754835 1.241155 1.953648 1.431330 2.155844 1.918189 2.104576 1.660901 1.592222 1.756785 1.697134 1.943822 2.223219 2.254237 2.302691 2.350131 2.392263 2.301592 2.385064 2.559738 2.218786 2.270443 2.549639 2.642412 1.778570 1.982933 2.059275 1.994456 2.769477 1.791461 1.768909 1.675623 1.712350 2.638837 2.770056 2.874687 2.969094 3.115416 2.936477 2.941775 2.111255 1.977608 1.235132 1.594015 1.103917 1.596401 1.617598 1.127504 1.316950 1.646131 1.667109 1.700337 1.479159 1.388993 1.662320 1.437450 1.704446 1.964635 1.704560 2.121564 1.483498 2.068880 2.213294 2.275316 2.607542 2.374148 1.642610 1.802751 1.827389 1.620051 2.260847 1.739356 2.018387 1.603863 2.266557 1.823959 2.091801 1.790291 2.074400 2.401601 2.508423 2.372544 2.732661 2.319362 3.015766 2.716698 2.841409 2.266087 2.661862 2.327646 3.114530 3.023221 3.109407 3.179818 3.150988 3.158673 3.048525 3.198583 3.110874 3.126869 3.195485 2.863743 3.201508 2.750268 3.201220 3.019609 3.087766 3.085137 2.825807 2.982981 2.810352 2.728020 3.034193 2.895648 3.165494 2.677399 3.140249 3.111135 2.993814 2.984468 3.046695 2.961414 2.997498 3.006826 3.289244 3.026102 3.283220 3.004278 3.144985 3.710946 3.922877 3.507065 3.756495 3.372793 3.902963 4.182588 2.983121 4.384403 3.320212 16.522918 16.518771 16.524981 16.516147 16.518599 16.524942 16.574619 16.513422 16.537581 16.530565 16.511410 16.520874 16.574783 16.564938 16.516363 16.548212 16.578906 16.574605 16.570102 16.581765 16.532449 16.509877 16.520224 16.493869 34.785232 34.828254 34.864546 34.891891 34.893837 34.920644 34.943894 34.929294 57.407353 57.403285 57.408320 57.407502 57.407739 57.406701 57.395684 57.403213 57.393716 57.393169 57.383171 57.390273 561.732283 561.838428 561.939161 561.984128 562.022010 562.058095 562.103540 562.123240</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.125095558238D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1415.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun May  7 04:09:00 2017</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.080256 0.080175 0.032427 0.083329 0.083334 0.094807 0.040574 0.049730 0.677926 0.440651 -0.397217 -0.397088 -0.370248 -0.301413 -0.103871 -0.103761 -0.134773 -0.124696 -0.166211 -0.129520 0.281711 0.283877</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="100">-100.73264 -100.73207 -100.73097 -10.02323 -10.02003 -10.02000 -10.01890 -10.01889 -10.00774 -10.00441 -10.00399 -9.98664 -9.97501 -9.95964 -9.95954 -9.22215 -9.22077 -9.22076 -9.22029 -9.22028 -9.21151 -9.21099 -9.20985 -7.04877 -7.04738 -7.04738 -7.04667 -7.04667 -7.03776 -7.03698 -7.03611 -7.03404 -7.03300 -7.03263 -7.03263 -7.03227 -7.03227 -7.03166 -7.03166 -7.03133 -7.03133 -7.02345 -7.02296 -7.02273 -7.02246 -7.02174 -7.02111 -0.89377 -0.86680 -0.84950 -0.84225 -0.82530 -0.80840 -0.80462 -0.79903 -0.77996 -0.77416 -0.73551 -0.70198 -0.69110 -0.68037 -0.61281 -0.59511 -0.58350 -0.55966 -0.51360 -0.50432 -0.48558 -0.47935 -0.45192 -0.44260 -0.43371 -0.43097 -0.42571 -0.42138 -0.40591 -0.40543 -0.39225 -0.37588 -0.37431 -0.36889 -0.35228 -0.34762 -0.32400 -0.32057 -0.31944 -0.31867 -0.31435 -0.30592 -0.30502 -0.29574 -0.29394 -0.29365 -0.29214 -0.28480 -0.27810 -0.25858 -0.25499 -0.24762 -0.24122</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.10877 -0.09743 -0.09389 -0.08744 -0.08085 -0.06880 -0.05464 -0.03939 -0.03510 -0.01041 0.00148 0.01073 0.03846 0.05149 0.10456 0.12068 0.13636 0.14975 0.16499 0.17135 0.19297 0.20278 0.20292 0.22944 0.23028 0.24499 0.25019 0.26677 0.28883 0.29357 0.30327 0.30383 0.31585 0.31912 0.32334 0.33151 0.33285 0.33964 0.34504 0.34694 0.34963 0.35529 0.36484 0.37298 0.38357 0.38509 0.38716 0.39307 0.40811 0.43269 0.44486 0.44641 0.46033 0.47396 0.47835 0.47883 0.49367 0.50306 0.51676 0.52670 0.53832 0.55574 0.57040 0.58465 0.59505 0.61364 0.62464 0.62548 0.63364 0.64386 0.64482 0.65105 0.65981 0.67830 0.68260 0.69051 0.69903 0.70276 0.70296 0.71932 0.72366 0.73239 0.76018 0.77034 0.77518 0.78219 0.80349 0.81824 0.85653 0.86911 0.88101 0.88699 0.89471 0.91318 0.92802 0.93788 0.95839 0.99357 1.00645 1.01012 1.02290 1.12336 1.12391 1.14435 1.15802 1.18421 1.20381 1.22129 1.26381 1.28905 1.38092 5.80237 5.81290 5.83036 5.83268 5.83420 5.83811 5.84225 5.85940 5.85987 5.86459 5.86581 5.87045 5.87078 5.87499 5.87931 5.88472 5.88845 5.89197 5.89542 5.89598 5.90781 5.93318 5.95030 5.98475 8.61619 8.71028 8.78338 8.82527 8.85650 8.88937 8.91584 8.94159 22.16521 22.35831 22.48199 22.49739 22.53628 22.56166 22.61823 22.62370 22.63457 22.64039 22.74608 22.75701 217.49874 217.60507 217.68754 217.73651 217.76580 217.80597 217.83821 217.85633</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="268">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="268">0.74385 1.22398 0.97518 1.00927 1.09770 0.92453 1.79808 1.78662 1.80230 0.22729 0.22837 0.22736 0.86856 0.72052 0.91724 0.82146 0.63081 0.94787 0.74385 1.22398 0.97518 1.00927 1.09770 0.92453 1.79808 1.78662 1.80230 0.22729 0.22837 0.22736 0.86855 0.72052 0.91724 0.82146 0.63081 0.94788 0.74384 1.22400 0.97494 1.00970 1.09242 0.93132 1.79782 1.80244 1.78701 0.22743 0.22749 0.22842 0.86333 0.91750 0.72442 0.84557 0.95935 0.65067 0.74386 1.22398 0.97517 1.00936 1.09932 0.91666 1.79840 1.78610 1.80245 0.22725 0.22846 0.22750 0.87305 0.71370 0.91772 0.82113 0.61785 0.95434 0.74386 1.22398 0.97517 1.00936 1.09932 0.91666 1.79840 1.78610 1.80245 0.22725 0.22846 0.22750 0.87304 0.71371 0.91772 0.82112 0.61786 0.95434 0.74386 1.22398 0.97516 1.00941 1.09985 0.91485 1.78012 1.80449 1.80231 0.22905 0.22663 0.22751 0.63620 0.95224 0.91605 0.51384 0.92080 0.95159 0.74385 1.22400 0.97492 1.00976 1.09484 0.92230 1.79817 1.80254 1.78649 0.22735 0.22763 0.22849 0.86858 0.91746 0.71789 0.84415 0.96526 0.63706 0.74385 1.22400 0.97492 1.00980 1.09531 0.92087 1.78091 1.80246 1.80381 0.22892 0.22763 0.22687 0.64660 0.91644 0.94102 0.53226 0.96351 0.94281 1.17430 0.81382 0.74888 0.37496 0.90607 0.88869 0.81611 -0.13098 -0.40589 0.22708 1.17431 0.81386 0.74751 0.41369 0.88881 0.81576 0.90580 -0.14094 0.24692 -0.28124 1.17442 0.81381 0.73383 0.74821 0.88551 0.81857 0.84724 0.03104 0.02649 0.24592 1.17442 0.81381 0.73383 0.74820 0.88550 0.81857 0.84725 0.03103 0.02649 0.24592 1.17447 0.81381 0.74090 0.73748 0.89871 0.83268 0.80849 0.06182 0.24688 -0.01460 1.17437 0.81395 0.75363 0.53776 0.89957 0.77252 0.94475 0.00611 0.20883 0.19089 1.17438 0.81393 0.73281 0.67221 0.88832 0.81571 0.86033 -0.05299 -0.05819 0.23708 1.17438 0.81393 0.73281 0.67221 0.88831 0.81571 0.86033 -0.05299 -0.05820 0.23708 1.17440 0.81392 0.73214 0.71710 0.78512 0.92037 0.85342 -0.03599 -0.08665 0.23447 1.17443 0.81395 0.74043 0.66649 0.90159 0.84487 0.80773 -0.00022 0.24278 -0.10743 1.17435 0.81403 0.75206 0.51316 0.90127 0.78586 0.93910 -0.01931 0.21121 0.10731 1.17445 0.81394 0.74183 0.68806 0.77555 0.83643 0.93539 -0.03999 0.24248 -0.07419 0.50820 0.21249 0.50527 0.20749</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.048998 0.048999 -0.007645 0.063708 0.063708 0.072082 0.009252 0.018009 0.586962 0.415525 -0.325047 -0.325033 -0.300634 -0.302382 -0.083580 -0.083574 -0.108293 -0.084627 -0.179030 -0.093950 0.279314 0.287241</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">-2.91932951e-02 -1.67205410e-05 6.24604631e-03</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">-0.0742 0.0000 0.0159</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0759</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-174.0242 -171.0953 -166.7363</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0002 4.7244 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.4056 -0.4767 3.8823 0.0002 4.7244 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.2019 -0.0003 3.4170 15.7469 0.0003 24.3355 24.2322 -0.0006 1.1592 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10123.1791 -2582.6798 -1510.4146 0.0535 167.0899 0.0531 0.0454 86.1085 0.0540 -2113.9713 -1914.6120 -715.3601 0.0151 27.6665 0.0170</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">-4137.6359761</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.087E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.375E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.5319505,-0.3544253,2.8863758,0.0001296,3.5124864,0.000073</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H2Cl8)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0291933 -0.0000167 0.006246</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="-0.35937461"
                        y3="-2.77121643"
                        z3="0.00360169">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000037210 0.000020998 -0.000001567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000036926 -0.000021694 -0.000002371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000211171 0.000000951 0.000471668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000279064 -0.000378824 0.000031853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000280510 0.000378061 0.000031719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000349463 0.000001165 0.000035178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000117192 -0.000000833 0.000018757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000132908 0.000001657 0.000080539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.001010993 0.000002630 0.000000966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000747466 0.000000152 0.000658898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000447059 0.000094001 -0.000056037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000443346 -0.000094672 -0.000050579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000350012 -0.000004011 -0.001314746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000020157 0.000002379 -0.000502515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002648 0.000443803 -0.000001581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000009726 -0.000448272 0.000002421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000247484 0.000004260 -0.000030259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000234113 -0.000002070 0.000663130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000146576 -0.000000602 0.000718548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000205595 0.000000168 -0.000737516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000023972 0.000000183 0.000081371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000080876 0.000000569 -0.000097877</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.35932718"
                        y3="2.77123371"
                        z3="0.00323469"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="0.71080584"
                        y3="0.00015225"
                        z3="2.86146006"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-3.57140051"
                        y3="2.78289844"
                        z3="-0.20253845"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-3.57146242"
                        y3="-2.78284506"
                        z3="-0.2022221"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-5.17561819"
                        y3="0.00002289"
                        z3="-0.30271614"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="4.06522056"
                        y3="-0.00006994"
                        z3="-2.6136442"/>
                  <atom elementType="Cl"
                        id="a8"
                        x3="5.60079569"
                        y3="-0.0001943"
                        z3="0.29750716"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.5350878"
                        y3="0.00000564"
                        z3="-0.01288711"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.96069961"
                        y3="0.00001092"
                        z3="0.07160571"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.26524257"
                        y3="-1.21314889"
                        z3="-0.05918386"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.26522111"
                        y3="1.21317112"
                        z3="-0.05936182"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.64655577"
                        y3="0.00008523"
                        z3="1.30981936"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.73273626"
                        y3="-0.00005255"
                        z3="-1.11412853"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.67619603"
                        y3="1.22555694"
                        z3="-0.1467503"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.67622329"
                        y3="-1.22551659"
                        z3="-0.14660879"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.38287482"
                        y3="0.00002023"
                        z3="-0.19064153"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.13972465"
                        y3="-0.00004807"
                        z3="-1.0631425"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.05150433"
                        y3="0.00003648"
                        z3="1.37993797"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.79977904"
                        y3="-0.00004633"
                        z3="0.18574758"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.23203789"
                        y3="-0.00009166"
                        z3="-2.08662125"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.56236889"
                        y3="0.00003596"
                        z3="2.34613235"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">427.75239999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H2Cl8/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,10,13,18,20,9,11,12,16,15,17,3,7,8,1,2,5,4,6/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s3s10;s10;s4s12;s5s11;s6s15s16;s7s14;s13;s8s18s19;s14;s19;/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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000040483</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H2Cl8)]</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">#pfreq=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="-0.35938"
                        y3="-2.77122"
                        z3="0.0036"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.35933"
                        y3="2.77123"
                        z3="0.00324"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="0.71081"
                        y3="0.00015"
                        z3="2.86146"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-3.5714"
                        y3="2.7829"
                        z3="-0.20254"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-3.57146"
                        y3="-2.78285"
                        z3="-0.20222"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-5.17562"
                        y3="0.00002"
                        z3="-0.30272"/>
                  <atom elementType="Cl"
                        id="a7"
                        x3="4.06522"
                        y3="-0.00007"
                        z3="-2.61364"/>
                  <atom elementType="Cl"
                        id="a8"
                        x3="5.6008"
                        y3="-0.00019"
                        z3="0.29751"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.53509"
                        y3="0.00001"
                        z3="-0.01289"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9607"
                        y3="0.00001"
                        z3="0.07161"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.26524"
                        y3="-1.21315"
                        z3="-0.05918"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.26522"
                        y3="1.21317"
                        z3="-0.05936"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.64656"
                        y3="0.00009"
                        z3="1.30982"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.73274"
                        y3="-0.00005"
                        z3="-1.11413"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.6762"
                        y3="1.22556"
                        z3="-0.14675"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.67622"
                        y3="-1.22552"
                        z3="-0.14661"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.38288"
                        y3="0.00002"
                        z3="-0.19064"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.13972"
                        y3="-0.00005"
                        z3="-1.06314"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.0515"
                        y3="0.00004"
                        z3="1.37994"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.79978"
                        y3="-0.00005"
                        z3="0.18575"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.23204"
                        y3="-0.00009"
                        z3="-2.08662"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.56237"
                        y3="0.00004"
                        z3="2.34613"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
               </bondArray>
               <formula concise="C 12 H 2 Cl 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">427.75239999999985</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/C12H2Cl8/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,10,13,18,20,9,11,12,16,15,17,3,7,8,1,2,5,4,6/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s3s10;s10;s4s12;s5s11;s6s15s16;s7s14;s13;s8s18s19;s14;s19;/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-19540.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=000040483-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000040483</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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">0.001311 0.000338 0.003113 0.001013</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 NO NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.568653e-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">2640.8800139300</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">105</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="-0.359375"
                                 y3="-2.771216"
                                 z3="0.003602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.359327"
                                 y3="2.771234"
                                 z3="0.003235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="0.710806"
                                 y3="0.000152"
                                 z3="2.86146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-3.571401"
                                 y3="2.782898"
                                 z3="-0.202538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-3.571462"
                                 y3="-2.782845"
                                 z3="-0.202222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-5.175618"
                                 y3="0.000023"
                                 z3="-0.302716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="4.065221"
                                 y3="-0.00007"
                                 z3="-2.613644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a8"
                                 x3="5.600796"
                                 y3="-0.000194"
                                 z3="0.297507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.535088"
                                 y3="0.000006"
                                 z3="-0.012887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.9607"
                                 y3="0.000011"
                                 z3="0.071606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.265243"
                                 y3="-1.213149"
                                 z3="-0.059184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.265221"
                                 y3="1.213171"
                                 z3="-0.059362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.646556"
                                 y3="0.000085"
                                 z3="1.309819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.732736"
                                 y3="-0.000053"
                                 z3="-1.114129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.676196"
                                 y3="1.225557"
                                 z3="-0.14675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.676223"
                                 y3="-1.225517"
                                 z3="-0.146609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.382875"
                                 y3="0.00002"
                                 z3="-0.190642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.139725"
                                 y3="-0.000048"
                                 z3="-1.063143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.051504"
                                 y3="0.000036"
                                 z3="1.379938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.799779"
                                 y3="-0.000046"
                                 z3="0.185748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.232038"
                                 y3="-0.000092"
                                 z3="-2.086621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.562369"
                                 y3="0.000036"
                                 z3="2.346132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 2 Cl 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">427.75239999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H2Cl8/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,10,13,18,20,9,11,12,16,15,17,3,7,8,1,2,5,4,6/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s3s10;s10;s4s12;s5s11;s6s15s16;s7s14;s13;s8s18s19;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 5.542450 0.000000 4.122271 4.122321 0.000000 6.419329 3.218680 5.955590 0.000000 3.218696 6.419332 5.955589 5.565743 0.000000 5.565051 5.565058 6.682963 3.213711 3.213685 0.000000 5.840058 5.839932 6.420971 8.477991 8.478073 9.525413 0.000000 6.579406 6.579550 5.521400 9.598169 9.598083 10.793117 3.291321 0.000000 2.776836 2.776843 3.132750 4.123063 4.123066 4.649572 5.284579 6.143730 0.000000 3.070329 3.070313 2.801023 5.325369 5.325388 6.147724 4.104707 4.645592 1.498172 0.000000 1.803361 4.086550 3.729213 4.615984 2.793394 4.101479 6.034126 6.981474 1.416691 2.538442 0.000000 4.086546 1.803364 3.729249 2.793387 4.615983 4.101482 6.034063 6.981533 1.416695 2.538431 2.426320 0.000000 3.661976 3.661966 1.811965 6.103962 6.103989 7.010159 4.609067 4.081763 2.551298 1.415475 3.438703 3.438703 0.000000 3.647684 3.647638 4.104832 6.058852 6.058880 6.955843 2.772910 4.117597 2.521063 1.414923 3.401821 3.401792 2.425480 0.000000 4.622170 2.789175 4.692838 1.797169 4.107538 2.788076 7.282474 8.379047 2.470676 3.844041 2.818819 1.413733 4.723300 4.677245 0.000000 2.789181 4.622173 4.692836 4.107537 1.797169 2.788063 7.282517 8.379003 2.470677 3.844053 1.413740 2.818819 4.723315 4.677262 2.451074 0.000000 4.105975 4.105978 5.106227 2.789282 2.789272 1.796243 7.832310 8.996924 2.853329 4.351485 2.444059 2.444060 5.248482 5.198298 1.415367 1.415358 0.000000 4.589228 4.589175 4.615426 7.316054 7.316090 8.350041 1.805712 2.812159 3.821948 2.456788 4.677958 4.677930 2.803659 1.407913 6.013886 6.013906 6.580697 0.000000 4.605240 4.605281 2.770158 7.356047 7.356041 8.397432 4.120233 2.769575 3.847545 2.466413 4.709267 4.709288 1.406697 2.821262 6.053034 6.053031 6.623289 2.444673 0.000000 5.001112 5.001147 4.086709 7.888589 7.888579 8.988679 2.811949 1.804481 4.339416 2.841373 5.214025 5.214039 2.428972 2.441792 6.599311 6.599306 7.192509 1.412586 1.409257 0.000000 3.818476 3.818401 4.975459 5.862408 5.862447 6.651344 2.881784 4.976958 2.724538 2.175217 3.437793 3.437745 3.421641 1.093819 4.532064 4.532087 4.989204 2.164897 3.915034 3.428842 0.000000 5.342973 5.343071 2.897753 8.070360 8.070321 9.130652 4.985202 2.889991 4.728015 3.455742 5.528399 5.528447 2.178138 3.914200 6.829060 6.829039 7.394027 3.435372 1.092938 2.173390 5.007968 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H2Cl8</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="-0.239266"
                                 y3="-2.77122"
                                 z3="0.00504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.23929"
                                 y3="2.77123"
                                 z3="0.005198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="0.768194"
                                 y3="-0.00011"
                                 z3="2.885854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-3.446103"
                                 y3="2.782873"
                                 z3="-0.270687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-3.446091"
                                 y3="-2.78287"
                                 z3="-0.270899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-5.047709"
                                 y3="-0.000012"
                                 z3="-0.406146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a7"
                                 x3="4.241404"
                                 y3="0.000229"
                                 z3="-2.514672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a8"
                                 x3="5.713023"
                                 y3="-0.000152"
                                 z3="0.429327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.414617"
                                 y3="0.000001"
                                 z3="-0.015021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.078969"
                                 y3="0.000017"
                                 z3="0.102124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.143569"
                                 y3="-1.213159"
                                 z3="-0.077371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.143578"
                                 y3="1.213161"
                                 z3="-0.077319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.737614"
                                 y3="-0.000018"
                                 z3="1.355023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.876721"
                                 y3="0.000075"
                                 z3="-1.066464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.552308"
                                 y3="1.225538"
                                 z3="-0.195506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.552302"
                                 y3="-1.225536"
                                 z3="-0.195597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.257842"
                                 y3="-0.000003"
                                 z3="-0.254939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.28226"
                                 y3="0.000092"
                                 z3="-0.984757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.140695"
                                 y3="-0.000056"
                                 z3="1.455814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.914877"
                                 y3="-0.000016"
                                 z3="0.278254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.397385"
                                 y3="0.000122"
                                 z3="-2.049661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.630334"
                                 y3="-0.000142"
                                 z3="2.432937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 2 Cl 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">427.75239999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H2Cl8/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,10,13,18,20,9,11,12,16,15,17,3,7,8,1,2,5,4,6/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s3s10;s10;s4s12;s5s11;s6s15s16;s7s14;s13;s8s18s19;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2862329 0.1013097 0.0915041</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= 12246 NPrTT= 57034 LenC2= 9261 LenP2D= 27114.</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= 268 RedAO= T EigKep= 2.35D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 241 241 241 241 241 MxSgAt= 22 MxSgA2= 22.</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">-4137.42158710576</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.41464484018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006942265574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.43868328037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024038440184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.47679642345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038113143082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.60624410004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129447676587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63262102580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026376925764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63531701614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002695990333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63555004893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233032795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63557909725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029048317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63558051104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001413797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63596995681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000389445764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63597059753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000640719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63597031046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000287064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63597069653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000386064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63597070077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63597070234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63597070257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63597070240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-4137.63597070239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-4137.63597070</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.125095583024e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.508817895961e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.184567391958e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=659645743.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      238242 IEndB=      238242 NGot=  4160749568 MDV=  3510836246</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3510836246 LenY=  3510763981</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  36046 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 4160749076 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=659414735.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 2.48D-14 1.45D-09 XBig12= 5.63D+02 1.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 2.48D-14 1.45D-09 XBig12= 7.69D+01 1.48D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 2.48D-14 1.45D-09 XBig12= 8.34D-01 1.88D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 2.48D-14 1.45D-09 XBig12= 3.16D-03 7.25D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 2.48D-14 1.45D-09 XBig12= 1.47D-06 2.11D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 5 Test12= 2.48D-14 1.45D-09 XBig12= 5.43D-10 1.72D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.48D-14 1.45D-09 XBig12= 1.62D-13 3.96D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 2.48D-14 1.45D-09 XBig12= 7.33D-16 5.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 373 with 69 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 212.21 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">301.383 -0.001 186.641 -8.301 -0.001 148.596</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">516.944 -0.002 361.961 -19.057 -0.002 282.027</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">PT1589.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun May  7 04:12:45 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-100.74336 -100.74198 -100.74198 -100.74146 -100.74146 -100.73264 -100.73206 -100.73097 -10.02323 -10.02003 -10.02000 -10.01890 -10.01889 -10.00774 -10.00441 -10.00399 -9.98664 -9.97500 -9.95964 -9.95954 -9.22214 -9.22077 -9.22076 -9.22029 -9.22028 -9.21151 -9.21099 -9.20985 -7.04877 -7.04738 -7.04738 -7.04667 -7.04667 -7.03776 -7.03698 -7.03611 -7.03404 -7.03300 -7.03263 -7.03263 -7.03227 -7.03227 -7.03166 -7.03166 -7.03133 -7.03133 -7.02345 -7.02296 -7.02273 -7.02246 -7.02174 -7.02110 -0.89377 -0.86680 -0.84950 -0.84225 -0.82530 -0.80840 -0.80462 -0.79903 -0.77996 -0.77416 -0.73551 -0.70198 -0.69110 -0.68037 -0.61281 -0.59511 -0.58350 -0.55966 -0.51360 -0.50432 -0.48558 -0.47935 -0.45192 -0.44260 -0.43371 -0.43097 -0.42571 -0.42138 -0.40591 -0.40543 -0.39225 -0.37587 -0.37431 -0.36889 -0.35228 -0.34762 -0.32400 -0.32057 -0.31944 -0.31867 -0.31435 -0.30592 -0.30502 -0.29573 -0.29394 -0.29365 -0.29214 -0.28480 -0.27810 -0.25858 -0.25499 -0.24762 -0.24122</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.10877 -0.09743 -0.09389 -0.08744 -0.08084 -0.06880 -0.05464 -0.03939 -0.03510 -0.01041 0.00148 0.01073 0.03846 0.05149 0.10456 0.12068 0.13636 0.14975 0.16500 0.17136 0.19297 0.20278 0.20292 0.22945 0.23027 0.24499 0.25020 0.26677 0.28883 0.29358 0.30328 0.30383 0.31585 0.31911 0.32334 0.33151 0.33285 0.33964 0.34505 0.34695 0.34963 0.35529 0.36485 0.37299 0.38358 0.38509 0.38716 0.39307 0.40811 0.43269 0.44486 0.44641 0.46033 0.47396 0.47835 0.47882 0.49367 0.50306 0.51676 0.52671 0.53832 0.55575 0.57040 0.58465 0.59504 0.61364 0.62464 0.62548 0.63364 0.64386 0.64482 0.65105 0.65981 0.67829 0.68260 0.69050 0.69903 0.70276 0.70296 0.71932 0.72366 0.73240 0.76017 0.77034 0.77518 0.78219 0.80349 0.81824 0.85653 0.86911 0.88101 0.88700 0.89472 0.91317 0.92802 0.93789 0.95839 0.99357 1.00644 1.01013 1.02291 1.12337 1.12392 1.14435 1.15802 1.18420 1.20381 1.22131 1.26382 1.28905 1.38092 5.80237 5.81290 5.83035 5.83268 5.83420 5.83810 5.84225 5.85941 5.85986 5.86459 5.86581 5.87044 5.87078 5.87499 5.87931 5.88472 5.88845 5.89197 5.89542 5.89598 5.90780 5.93318 5.95029 5.98475 8.61619 8.71027 8.78338 8.82527 8.85650 8.88937 8.91584 8.94160 22.16521 22.35831 22.48199 22.49739 22.53628 22.56166 22.61822 22.62370 22.63457 22.64039 22.74608 22.75701 217.49874 217.60507 217.68754 217.73651 217.76581 217.80597 217.83821 217.85633</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">0.048997 0.048997 -0.007636 0.063712 0.063712 0.072079 0.009259 0.018013 0.587017 0.415586 -0.325050 -0.325035 -0.300720 -0.302396 -0.083589 -0.083582 -0.108299 -0.084624 -0.178986 -0.093997 0.279308 0.287236</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.048997 0.048997 -0.007636 0.063712 0.063712 0.072079 0.009259 0.018013 0.587017 0.415586 -0.325050 -0.325035 -0.300720 -0.023088 -0.083589 -0.083582 -0.108299 -0.084624 0.108250 -0.093997</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">-2.93620357e-02 -1.89773283e-05 5.62496771e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.01383075e+02 -6.93685230e-04 1.86640796e+02 -8.30136443e+00 -8.62321865e-04 1.48595918e+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">-0.0013 0.0001 0.0014 5.1570 5.2705 6.3697 14.3190 31.3672 34.5081</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">14.2621 31.3658 34.4989 65.2217 71.8450 74.3511 95.1780 132.2111 157.3205 177.9506 190.1179 203.0293 204.1048 205.1495 216.6295 224.6476 236.1301 307.4120 313.3075 326.1412 328.1956 343.4129 356.3103 365.1366 430.1967 444.5305 479.5615 534.6379 562.5062 599.9643 620.9781 626.2956 648.4707 652.9547 673.2585 727.4335 772.7607 784.7964 818.8427 864.5290 872.2335 889.0130 1008.6644 1054.0854 1116.5118 1143.6688 1237.8045 1243.3578 1309.4614 1311.4326 1328.8199 1350.8447 1377.6544 1452.1812 1515.9327 1547.2965 1551.2225 1590.5137 3167.1705 3179.9023</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">22.8087 26.3788 22.6824 34.1774 30.8105 29.2184 27.0044 27.3023 9.8134 24.3119 16.3912 26.2835 28.1217 27.6742 30.8749 6.1955 22.1920 28.6637 26.2560 12.4773 30.1061 12.1344 31.3813 10.9236 14.5238 3.2781 7.0791 12.2639 11.6804 12.0782 12.9426 10.5447 10.2146 7.2120 8.0487 4.4809 11.9652 11.6912 12.5113 1.4637 10.7546 1.4431 10.5494 5.4796 1.9104 10.9462 1.4536 3.6402 9.6775 11.9860 11.9994 8.4061 6.2053 3.8879 11.9851 10.0041 11.1822 8.5071 1.0928 1.0932</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0027 0.0153 0.0159 0.0857 0.0937 0.0952 0.1441 0.2812 0.1431 0.4536 0.3491 0.6383 0.6902 0.6862 0.8537 0.1842 0.7290 1.5960 1.5185 0.7820 1.9106 0.8431 2.3474 0.8581 1.5837 0.3817 0.9592 2.0654 2.1775 2.5615 2.9405 2.4369 2.5308 1.8117 2.1495 1.3970 4.2098 4.2425 4.9426 0.6445 4.8207 0.6720 6.3237 3.5872 1.4031 8.4356 1.3122 3.3157 9.7769 12.1456 12.4836 9.0376 6.9389 4.8307 16.2275 14.1116 15.8535 12.6796 6.4585 6.5129</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.0036 0.0025 0.0007 0.0011 0.0116 0.0027 0.0089 0.0513 0.2895 0.1442 0.1376 0.5795 0.0210 0.1537 0.0035 0.0596 0.1268 0.0533 0.0122 0.0005 0.0354 0.5993 0.1035 1.5536 13.0609 7.8456 0.1906 60.2217 2.9632 0.0028 29.1699 6.9705 6.6072 34.1561 11.6055 11.1186 40.3370 1.3575 0.5398 10.3183 7.6526 13.5820 49.2454 47.5478 42.5818 9.2856 8.7465 19.5998 54.4131 174.3180 9.5984 34.8414 134.6024 65.4132 0.0358 5.3530 14.0557 7.7518 0.1804 1.7399</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.05 0.00 -0.21 -0.05 0.00 0.21 0.00 0.43 0.00 -0.05 -0.03 0.25 0.05 -0.03 -0.25 0.00 -0.04 0.00 0.00 -0.42 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.02 0.00 -0.10 -0.02 0.00 0.10 0.00 0.20 0.00 0.00 -0.17 0.00 -0.02 -0.02 0.11 0.02 -0.02 -0.11 0.00 -0.02 0.00 0.00 -0.16 0.00 0.00 0.21 0.00 0.00 0.03 0.00 0.00 -0.32 0.00 0.00 0.36 0.00 0.02 0.00 -0.32 0.02 0.00 -0.32 -0.22 0.00 -0.20 -0.01 0.00 0.12 -0.01 0.00 0.12 -0.04 0.00 0.47 0.25 0.00 0.11 -0.02 0.00 0.24 0.02 0.00 -0.22 0.01 0.00 -0.17 0.01 0.00 -0.17 0.01 0.00 -0.17 -0.09 0.00 -0.11 0.11 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.14 0.10 0.00 0.02 -0.10 0.00 0.01 0.00 0.00 0.08 0.20 0.00 -0.15 -0.19 0.00 0.05 -0.18 -0.19 -0.01 0.18 -0.19 0.01 0.00 -0.10 0.00 0.19 0.03 0.02 -0.19 0.03 -0.02 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 0.55 0.00 0.00 -0.18 0.00 0.00 -0.21 0.00 -0.08 -0.13 -0.01 0.08 -0.13 0.01 0.00 -0.07 0.00 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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,10,13,18,20,9,11,12,16,15,17,3,7,8,1,2,5,4,6/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s9;s1s9;s2s9;s3s10;s10;s4s12;s5s11;s6s15s16;s7s14;s13;s8s18s19;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
