<?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">000076797</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</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="-1.4655"
                        y3="2.7220"
                        z3="-0.4301"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.4658"
                        y3="-2.7231"
                        z3="0.4290"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.4441"
                        y3="-0.7808"
                        z3="-0.5725"/>
                  <atom elementType="O" id="a4" x3="3.4430" y3="0.7827" z3="0.5719"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.4365"
                        y3="0.7613"
                        z3="1.1366"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.4378"
                        y3="-0.7625"
                        z3="-1.1343"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3860"
                        y3="0.0564"
                        z3="0.1447"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.3862"
                        y3="-0.0575"
                        z3="-0.1450"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.6718"
                        y3="1.2074"
                        z3="-0.1883"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.6718"
                        y3="-1.2084"
                        z3="0.1880"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.7143"
                        y3="-1.1515"
                        z3="0.3329"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.7145"
                        y3="1.1504"
                        z3="-0.3332"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.8348"
                        y3="0.0690"
                        z3="0.3079"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.8351"
                        y3="-0.0698"
                        z3="-0.3067"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.8724"
                        y3="-0.8562"
                        z3="-0.5108"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.8712"
                        y3="0.8606"
                        z3="0.5098"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.2707"
                        y3="-2.0486"
                        z3="0.5972"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.2709"
                        y3="2.0476"
                        z3="-0.5974"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.3112"
                        y3="0.1224"
                        z3="-0.7271"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.1889"
                        y3="-1.2127"
                        z3="0.4738"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.2089"
                        y3="-1.5686"
                        z3="-1.2686"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.3118"
                        y3="-0.1168"
                        z3="0.7279"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.2065"
                        y3="1.5751"
                        z3="1.2662"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.1869"
                        y3="1.2159"
                        z3="-0.4755"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <formula concise="C 10 H 8 Cl 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.01059999999984</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/C10H8Cl2O4/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h3-4H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s7s10;s8s9;s3s5s7;s4s6s8;s3;s4;s11;s12;s15;s15;s15;s16;s16;s16;/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-25502.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=000076797.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">000076797</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 10 11 12 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">9 10 13 15 14 16 13 14 9 11 13 10 12 14 12 11 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.727 1.7271 1.3669 1.4316 1.3668 1.4317 1.2361 1.2361 1.3949 1.3949 1.458 1.3949 1.3949 1.4579 1.395 1.3948 1.0882 1.0883 1.0941 1.0939 1.0932 1.0941 1.0932 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">13 14 9 9 11 10 10 12 1 1 7 2 2 8 7 7 10 8 8 9 3 3 5 4 4 6 3 3 3 19 19 20 4 4 4 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">15 16 11 13 13 12 14 14 7 12 12 8 11 11 10 17 17 9 18 18 5 7 7 6 8 8 19 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">116.724 116.7262 120.0132 121.8946 118.0922 120.004 121.9027 118.0933 121.452 118.5555 119.9925 121.4304 118.5641 120.0055 119.9905 120.0287 119.9802 119.9944 120.0314 119.9737 124.2622 111.4358 124.302 124.2653 111.4344 124.3003 110.152 110.1577 108.153 110.6951 108.808 108.8139 110.1501 108.151 110.1591 108.8104 110.7003 108.8085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">15 15 13 13 13 16 16 14 14 14 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 1 1 7 7 2 2 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">13 13 15 15 15 14 14 16 16 16 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">5 7 19 20 21 6 8 22 23 24 1 12 1 12 10 17 10 17 3 5 3 5 2 11 2 11 9 18 9 18 4 6 4 6 8 18 8 18 7 17 7 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">-0.0092 -179.9485 61.1272 -61.2653 179.9257 0.0024 -179.9384 -61.1286 -179.9278 61.2701 179.9885 0.0035 -0.0818 179.9332 -0.0036 179.7174 -179.9359 -0.2149 119.9334 -60.0058 -60.1356 119.9252 179.9818 -0.0036 -0.0187 179.9959 0.0036 -179.7246 -179.996 0.2759 -120.0567 60.0026 59.9428 -119.9979 -179.9889 -0.2606 -0.0035 179.7248 -179.9822 0.2967 0.0036 -179.7175</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">114</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 7260 NPrTT= 36404 LenC2= 6248 LenP2D= 20059.</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= 192 RedAO= T EigKep= 3.92D-04 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 12 out of a maximum of 114</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="66">0.00061 0.01125 0.01273 0.01322 0.01752 0.01864 0.02058 0.02130 0.02138 0.02154 0.02156 0.02156 0.02156 0.02162 0.02197 0.05854 0.06430 0.10179 0.10280 0.10735 0.10752 0.13412 0.15856 0.16000 0.16000 0.16000 0.16026 0.16046 0.16127 0.19349 0.22813 0.23958 0.24146 0.24999 0.24999 0.25000 0.25000 0.25037 0.25242 0.25336 0.25852 0.29561 0.32824 0.34266 0.34346 0.34361 0.34362 0.34448 0.34601 0.34859 0.35018 0.36491 0.37228 0.38628 0.40549 0.40755 0.42305 0.42881 0.45897 0.46412 0.46482 0.50156 0.51579 0.51590 0.88578 0.91124</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.54667044D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00070604 0.00000038</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000041 0.00000029</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="104">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="104">3.42280 3.42280 2.64930 2.79989 2.64930 2.79989 2.36310 2.36310 2.68758 2.68300 2.83481 2.68757 2.68300 2.83481 2.65428 2.65428 2.06231 2.06231 2.08399 2.08422 2.07613 2.08399 2.07613 2.08422 2.00994 2.00994 2.04810 2.15989 2.07513 2.04810 2.15988 2.07514 2.15065 2.02363 2.10885 2.15064 2.02364 2.10885 2.12623 2.06309 2.09386 2.12623 2.06309 2.09386 2.13621 1.93116 2.21579 2.13621 1.93117 2.21578 1.92281 1.92337 1.82770 1.90488 1.94196 1.94230 1.92281 1.82770 1.92337 1.94196 1.90488 1.94230 -0.00457 3.13110 1.04228 -1.06066 3.13206 0.00458 -3.13108 -1.04233 -3.13211 1.06060 3.12848 -0.00129 -0.02533 3.12809 0.00130 -3.14113 -3.12870 0.01206 3.00587 -0.14197 -0.14811 2.98723 -3.12846 0.00129 0.02537 -3.12807 -0.00130 3.14112 3.12867 -0.01209 -3.00570 0.14216 0.14831 -2.98701 -3.12924 0.01150 0.00135 -3.14109 3.12923 -0.01151 -0.00134 3.14110</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="104">-0.00004 -0.00004 -0.00005 0.00004 -0.00005 0.00004 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="104">0.00000 0.00000 -0.00009 0.00010 -0.00009 0.00010 -0.00004 -0.00004 -0.00011 0.00004 -0.00006 -0.00011 0.00004 -0.00006 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00003 -0.00002 0.00004 0.00008 -0.00012 0.00004 0.00007 -0.00011 -0.00012 0.00004 0.00007 -0.00012 0.00004 0.00007 -0.00011 0.00005 0.00006 -0.00011 0.00005 0.00006 0.00010 -0.00007 -0.00003 0.00010 -0.00006 -0.00004 -0.00006 -0.00003 -0.00004 0.00017 -0.00003 -0.00002 -0.00006 -0.00004 -0.00003 -0.00003 0.00016 -0.00002 -0.00011 -0.00017 0.00021 0.00007 0.00012 0.00012 0.00017 -0.00021 -0.00012 -0.00006 -0.00020 -0.00004 -0.00039 -0.00022 0.00004 0.00000 0.00021 0.00018 -0.00177 -0.00183 -0.00196 -0.00202 0.00020 0.00004 0.00039 0.00022 -0.00004 0.00000 -0.00021 -0.00017 0.00177 0.00183 0.00195 0.00201 0.00020 0.00016 0.00004 0.00000 -0.00020 -0.00016 -0.00004 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="104">-0.00015 -0.00015 -0.00009 0.00003 -0.00009 0.00002 0.00003 0.00003 0.00001 0.00005 0.00002 0.00002 0.00005 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 0.00003 -0.00004 0.00003 -0.00004 0.00007 0.00007 -0.00010 0.00010 0.00000 -0.00010 0.00013 -0.00003 0.00012 -0.00013 0.00001 0.00014 -0.00015 0.00001 0.00009 -0.00007 -0.00001 0.00009 -0.00008 -0.00001 -0.00014 0.00020 -0.00006 -0.00013 0.00017 -0.00004 -0.00008 -0.00002 0.00008 0.00012 -0.00008 -0.00003 -0.00008 0.00008 -0.00002 -0.00007 0.00012 -0.00003 -0.00007 0.00000 0.00088 0.00080 0.00080 0.00008 -0.00001 -0.00088 -0.00080 -0.00079 -0.00001 0.00013 0.00004 0.00018 -0.00014 -0.00006 -0.00018 -0.00010 0.00043 0.00050 0.00047 0.00054 0.00002 -0.00012 -0.00004 -0.00019 0.00012 0.00004 0.00019 0.00010 -0.00041 -0.00050 -0.00047 -0.00057 0.00000 0.00008 -0.00013 -0.00005 0.00000 -0.00008 0.00013 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="104">-0.00014 -0.00014 -0.00017 0.00012 -0.00018 0.00012 -0.00001 -0.00001 -0.00010 0.00010 -0.00005 -0.00009 0.00009 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 0.00003 -0.00007 0.00003 -0.00007 0.00005 0.00005 -0.00006 0.00018 -0.00012 -0.00006 0.00020 -0.00014 0.00000 -0.00009 0.00008 0.00002 -0.00011 0.00008 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00004 0.00013 -0.00009 -0.00003 0.00011 -0.00008 -0.00015 -0.00005 0.00004 0.00029 -0.00011 -0.00005 -0.00014 0.00004 -0.00005 -0.00011 0.00029 -0.00005 -0.00018 -0.00017 0.00110 0.00086 0.00092 0.00019 0.00016 -0.00109 -0.00092 -0.00086 -0.00021 0.00009 -0.00035 -0.00005 -0.00009 -0.00005 0.00004 0.00008 -0.00134 -0.00133 -0.00148 -0.00147 0.00023 -0.00008 0.00034 0.00003 0.00008 0.00004 -0.00002 -0.00007 0.00136 0.00132 0.00148 0.00144 0.00019 0.00023 -0.00009 -0.00005 -0.00019 -0.00024 0.00009 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="104">3.42266 3.42266 2.64912 2.80001 2.64912 2.80001 2.36309 2.36309 2.68748 2.68310 2.83476 2.68748 2.68309 2.83476 2.65424 2.65424 2.06227 2.06227 2.08392 2.08415 2.07616 2.08392 2.07616 2.08415 2.00999 2.00999 2.04804 2.16007 2.07501 2.04804 2.16008 2.07500 2.15065 2.02354 2.10894 2.15066 2.02353 2.10893 2.12621 2.06306 2.09391 2.12621 2.06306 2.09391 2.13617 1.93130 2.21570 2.13618 1.93128 2.21570 1.92267 1.92332 1.82774 1.90517 1.94185 1.94225 1.92266 1.82774 1.92332 1.94185 1.90517 1.94225 -0.00475 3.13093 1.04337 -1.05979 3.13298 0.00477 -3.13093 -1.04342 -3.13303 1.05975 3.12826 -0.00119 -0.02568 3.12805 0.00120 -3.14118 -3.12866 0.01214 3.00453 -0.14331 -0.14960 2.98575 -3.12823 0.00120 0.02572 -3.12803 -0.00122 3.14116 3.12864 -0.01216 -3.00433 0.14349 0.14979 -2.98557 -3.12905 0.01174 0.00126 -3.14114 3.12903 -0.01175 -0.00125 3.14115</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">0.000055 0.000020 0.003357 0.000706</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.117069e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 10 11 12 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">9 10 13 15 14 16 13 14 9 11 13 10 12 14 12 11 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.8113 1.8113 1.4019 1.4816 1.4019 1.4816 1.2505 1.2505 1.4222 1.4198 1.5001 1.4222 1.4198 1.5001 1.4046 1.4046 1.0913 1.0913 1.1028 1.1029 1.0986 1.1028 1.0986 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">13 14 9 9 11 10 10 12 1 1 7 2 2 8 7 7 10 8 8 9 3 3 5 4 4 6 3 3 3 19 19 20 4 4 4 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">15 16 11 13 13 12 14 14 7 12 12 8 11 11 10 17 17 9 18 18 5 7 7 6 8 8 19 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">115.1612 115.1612 117.3475 123.7528 118.896 117.3476 123.752 118.8968 123.2232 115.9453 120.8282 123.2224 115.946 120.8284 121.8241 118.2063 119.9696 121.8241 118.2065 119.9694 122.3958 110.6476 126.9556 122.3958 110.6482 126.9551 110.1689 110.2009 104.7194 109.1418 111.2662 111.2854 110.1687 104.7195 110.201 111.2661 109.1418 111.2856</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">15 15 13 13 13 16 16 14 14 14 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 1 1 7 7 2 2 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">13 13 15 15 15 14 14 16 16 16 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">5 7 19 20 21 6 8 22 23 24 1 12 1 12 10 17 10 17 3 5 3 5 2 11 2 11 9 18 9 18 4 6 4 6 8 18 8 18 7 17 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">-0.262 179.3989 59.718 -60.7711 179.4539 0.2623 -179.3978 -59.7209 -179.4566 60.7682 179.2485 -0.0737 -1.4513 179.2266 0.0743 -179.9736 -179.2612 0.691 172.2238 -8.1346 -8.4861 171.1555 -179.2475 0.0737 1.4538 -179.225 -0.0747 179.9731 179.2593 -0.6929 -172.2137 8.1454 8.4978 -171.1431 -179.2922 0.6592 0.0772 -179.9714 179.2916 -0.6597 -0.0769</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.4655"
                                 y3="2.7220"
                                 z3="-0.4301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.4658"
                                 y3="-2.7231"
                                 z3="0.4290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.4441"
                                 y3="-0.7808"
                                 z3="-0.5725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="3.4430" y3="0.7827" z3="0.5719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.4365"
                                 y3="0.7613"
                                 z3="1.1366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.4378"
                                 y3="-0.7625"
                                 z3="-1.1343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.3860"
                                 y3="0.0564"
                                 z3="0.1447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.3862"
                                 y3="-0.0575"
                                 z3="-0.1450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.6718"
                                 y3="1.2074"
                                 z3="-0.1883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.6718"
                                 y3="-1.2084"
                                 z3="0.1880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.7143"
                                 y3="-1.1515"
                                 z3="0.3329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.7145"
                                 y3="1.1504"
                                 z3="-0.3332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.8348"
                                 y3="0.0690"
                                 z3="0.3079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.8351"
                                 y3="-0.0698"
                                 z3="-0.3067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.8724"
                                 y3="-0.8562"
                                 z3="-0.5108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.8712"
                                 y3="0.8606"
                                 z3="0.5098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.2707"
                                 y3="-2.0486"
                                 z3="0.5972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.2709"
                                 y3="2.0476"
                                 z3="-0.5974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.3112"
                                 y3="0.1224"
                                 z3="-0.7271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.1889"
                                 y3="-1.2127"
                                 z3="0.4738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.2089"
                                 y3="-1.5686"
                                 z3="-1.2686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.3118"
                                 y3="-0.1168"
                                 z3="0.7279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.2065"
                                 y3="1.5751"
                                 z3="1.2662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.1869"
                                 y3="1.2159"
                                 z3="-0.4755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.01059999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8Cl2O4/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s7s10;s8s9;s3s5s7;s4s6s8;s3;s4;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6999262 0.2519672 0.1967036</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.77515 -10.04463 -10.04460 -9.98660 -9.98658 -9.95786 -9.95785 -9.95297 -9.95294 -9.94304 -9.94302 -9.20431 -9.20426 -7.02994 -7.02989 -7.01620 -7.01615 -7.01533 -7.01528 -1.04418 -1.04413 -0.96002 -0.95992 -0.86470 -0.83763 -0.78457 -0.75867 -0.70073 -0.68547 -0.67176 -0.62479 -0.58676 -0.54643 -0.52476 -0.50360 -0.49406 -0.48670 -0.44739 -0.44174 -0.43355 -0.42847 -0.42762 -0.41718 -0.41488 -0.39281 -0.38802 -0.38219 -0.37358 -0.36064 -0.35382 -0.34677 -0.31626 -0.31569 -0.29307 -0.29121 -0.28819 -0.27537 -0.27216 -0.26979 -0.24611 -0.23839 -0.22902</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.09612 -0.06849 -0.06168 -0.03262 -0.00172 0.01006 0.04549 0.05316 0.07626 0.08300 0.08913 0.12578 0.13624 0.15484 0.15780 0.15892 0.16892 0.17040 0.17188 0.18788 0.18909 0.20889 0.21478 0.21829 0.22851 0.23703 0.25380 0.25605 0.26365 0.28078 0.28667 0.30150 0.30861 0.31944 0.31955 0.33155 0.33790 0.33836 0.35093 0.35949 0.36114 0.37027 0.37658 0.38334 0.38993 0.41323 0.43218 0.44988 0.46286 0.47429 0.49824 0.49985 0.50712 0.51843 0.52808 0.56392 0.60401 0.62389 0.62990 0.64349 0.66603 0.67069 0.68333 0.69591 0.69712 0.71575 0.71907 0.72222 0.75128 0.80011 0.80654 0.81717 0.83279 0.83666 0.83737 0.85130 0.87724 0.88250 0.91390 0.91634 0.95052 0.96303 0.98933 1.00177 1.01904 1.03191 1.04868 1.06064 1.07715 1.07859 1.09447 1.15829 1.16507 1.21727 1.27309 1.29893 1.39517 1.64934 1.65400 1.67673 1.73002 5.86575 5.87059 5.89065 5.89511 5.90610 5.91769 8.87591 8.90058 22.23699 22.46056 22.49353 22.49371 22.51592 22.55730 22.60604 22.67747 22.68604 22.78881 41.48185 41.48243 41.52129 41.54067 217.79907 217.82193</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="192">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="192">-100.72346 -100.72342 -18.82493 -18.82492 -18.77519 -18.77515 -10.04463 -10.04460 -9.98660 -9.98658 -9.95786 -9.95785 -9.95297 -9.95294 -9.94304 -9.94302 -9.20431 -9.20426 -7.02994 -7.02989 -7.01620 -7.01615 -7.01533 -7.01528 -1.04418 -1.04413 -0.96002 -0.95992 -0.86470 -0.83763 -0.78457 -0.75867 -0.70073 -0.68547 -0.67176 -0.62479 -0.58676 -0.54643 -0.52476 -0.50360 -0.49406 -0.48670 -0.44739 -0.44174 -0.43355 -0.42847 -0.42762 -0.41718 -0.41488 -0.39281 -0.38802 -0.38219 -0.37358 -0.36064 -0.35382 -0.34677 -0.31626 -0.31569 -0.29307 -0.29121 -0.28819 -0.27537 -0.27216 -0.26979 -0.24611 -0.23839 -0.22902 -0.09612 -0.06849 -0.06168 -0.03262 -0.00172 0.01006 0.04549 0.05316 0.07626 0.08300 0.08913 0.12578 0.13624 0.15484 0.15780 0.15892 0.16892 0.17040 0.17188 0.18788 0.18909 0.20889 0.21478 0.21829 0.22851 0.23703 0.25380 0.25605 0.26365 0.28078 0.28667 0.30150 0.30861 0.31944 0.31955 0.33155 0.33790 0.33836 0.35093 0.35949 0.36114 0.37027 0.37658 0.38334 0.38993 0.41323 0.43218 0.44988 0.46286 0.47429 0.49824 0.49985 0.50712 0.51843 0.52808 0.56392 0.60401 0.62389 0.62990 0.64349 0.66603 0.67069 0.68333 0.69591 0.69712 0.71575 0.71907 0.72222 0.75128 0.80011 0.80654 0.81717 0.83279 0.83666 0.83737 0.85130 0.87724 0.88250 0.91390 0.91634 0.95052 0.96303 0.98933 1.00177 1.01904 1.03191 1.04868 1.06064 1.07715 1.07859 1.09447 1.15829 1.16507 1.21727 1.27309 1.29893 1.39517 1.64934 1.65400 1.67673 1.73002 5.86575 5.87059 5.89065 5.89511 5.90610 5.91769 8.87591 8.90058 22.23699 22.46056 22.49353 22.49371 22.51592 22.55730 22.60604 22.67747 22.68604 22.78881 41.48185 41.48243 41.52129 41.54067 217.79907 217.82193</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 x3="2.930826"
                                 y3="-0.23386"
                                 z3="-0.009535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.980309"
                                 y3="-1.040037"
                                 z3="-0.310189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.980031"
                                 y3="1.041157"
                                 z3="0.309992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.463789"
                                 y3="-2.000303"
                                 z3="-0.218725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.463475"
                                 y3="2.001543"
                                 z3="0.218396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.373553"
                                 y3="-0.32291"
                                 z3="-1.049956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.370636"
                                 y3="-0.780384"
                                 z3="0.688141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.235945"
                                 y3="-2.073377"
                                 z3="-0.581985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.373282"
                                 y3="0.32391"
                                 z3="1.049639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.235697"
                                 y3="2.07445"
                                 z3="0.581938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.370321"
                                 y3="0.781646"
                                 z3="-0.688389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.01059999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8Cl2O4/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s7s10;s8s9;s3s5s7;s4s6s8;s3;s4;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 6.432309 0.000000 4.641795 5.083734 0.000000 5.083783 4.641734 7.307979 0.000000 2.989950 6.423296 2.325456 7.127903 0.000000 6.423274 2.989911 7.127834 2.325456 7.682574 0.000000 2.850639 4.088343 2.387253 5.015750 2.463667 5.253052 0.000000 4.088336 2.850625 5.015721 2.387262 5.253072 2.463661 2.882126 0.000000 1.811269 4.622524 3.734665 4.088632 3.051513 4.915318 1.422204 2.468155 0.000000 4.622522 1.811269 4.088584 3.734654 4.915331 3.051496 2.468154 1.422200 2.814646 0.000000 4.136786 2.734913 2.688073 4.835578 3.691892 4.448170 1.419783 2.458237 2.427684 1.404585 0.000000 2.734904 4.136777 4.835574 2.688122 4.448193 3.691886 2.458239 1.419783 1.404586 2.427682 2.794777 0.000000 3.259301 5.230282 1.401948 6.483017 1.250500 6.725958 1.500115 4.381145 2.577550 3.822147 2.514855 3.856470 0.000000 5.230282 3.259260 6.482981 1.401949 6.725984 1.250499 4.381147 1.500116 3.822156 2.577538 3.856462 2.514865 5.880725 0.000000 5.554366 6.465182 1.481636 8.744728 2.716876 8.607620 3.753901 6.482556 4.995245 5.565127 4.165720 6.205978 2.434542 7.957787 0.000000 6.465233 5.554293 8.744722 1.481639 8.607692 2.716878 6.482583 3.753910 5.565173 4.995232 6.205979 4.165764 7.957821 2.434545 10.194331 0.000000 5.008781 2.826107 2.266036 5.827137 3.928036 5.144778 2.161359 3.445172 3.413675 2.166867 1.091329 3.886097 2.683654 4.740962 3.646421 7.145127 0.000000 2.826088 5.008769 5.827140 2.266113 5.144802 3.928038 3.445173 2.161360 2.166866 3.413672 3.886097 1.091329 4.740973 2.683673 7.145136 3.646491 4.977421 0.000000 5.490441 7.120596 2.130293 9.073370 2.689301 9.079537 4.104870 6.889381 5.191086 6.097046 4.715897 6.467298 2.720008 8.369774 1.102800 10.531232 4.334841 7.331900 0.000000 5.637805 6.982425 2.130788 9.056188 2.707159 9.057257 4.103638 6.867680 5.247639 6.022871 4.635523 6.501452 2.728246 8.348635 1.102922 10.516526 4.192143 7.393568 1.797296 0.000000 6.527910 6.494682 2.056564 9.304886 3.783251 8.905298 4.442937 6.965667 5.782535 5.884752 4.540318 6.884606 3.315199 8.390928 1.098642 10.717374 3.790311 7.882120 1.817159 1.817469 0.000000 7.120706 5.490306 9.073333 2.130292 9.079660 2.689337 6.889422 4.104890 6.097129 5.191055 6.467288 4.715982 8.369824 2.720027 10.531208 1.102800 7.331866 4.334975 10.969099 10.806568 10.998403 0.000000 6.494762 6.527835 9.304902 2.056567 8.905397 3.783253 6.965710 4.442950 5.884818 5.782526 6.884616 4.540377 8.390984 3.315202 10.717402 1.098642 7.882119 3.790401 10.998482 10.984337 11.323183 1.817158 0.000000 6.982389 5.637790 9.056181 2.130791 9.057248 2.707125 6.867674 4.103628 6.022856 5.247636 6.501450 4.635505 8.348628 2.728229 10.516516 1.102922 7.393571 4.192118 10.806554 10.940884 10.984323 1.797296 1.817470 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6168843 0.2549939 0.1811012</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= 183 183 183 183 183 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 7260 NPrTT= 36404 LenC2= 6187 LenP2D= 19781.</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= 192 RedAO= T EigKep= 4.15D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 183 183 183 183 183 MxSgAt= 24 MxSgA2= 24.</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">-1605.52348608601</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.37980288823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.143683197785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.68454308064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.304740192417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.61636133497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.068181745671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.81077669498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194415360004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.83875534057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027978645593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.83926021938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000504878813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.83940082083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140601449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.83940943239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008611554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.83953593546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126503074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.83953306672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002868738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.83953639187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003325145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.83953639977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.83953642673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.83953642728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.83953642736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.83953642736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.83953642736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-1605.83953643</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.601348860773e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.391044927838e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.883900868504e+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=175378966.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131878 IEndB=      131878 NGot=  4160749568 MDV=  3988965035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3988965035 LenY=  3988927730</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.00082910e-03 2.15279951e-03 -9.04892283e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018355784 0.034773476 -0.006707613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018305891 -0.034747738 0.006715125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016573643 -0.013778424 -0.014458256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016511268 0.013793699 0.014510354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016341783 0.012689805 0.015500044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016418167 -0.012787149 -0.015458400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004513400 -0.005807831 -0.003774951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004598230 0.005811195 0.003909202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017399205 -0.014650608 0.002989867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017177935 0.014551937 -0.003055886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001625169 -0.008019901 0.000241272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001742744 0.008061607 -0.000245012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004274522 0.003964041 0.002378562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004216891 -0.003838017 -0.002572886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022749619 -0.003331936 -0.000675672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022723075 0.003370958 0.000697447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002115046 -0.002793766 -0.000344961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002099959 0.002757444 0.000359263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004103607 0.005789476 0.002379700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004236148 0.001293709 0.006525523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003426836 -0.003658220 -0.004523730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004117603 -0.005774248 -0.002373073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003439231 0.003640459 0.004509665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004226081 -0.001309968 -0.006525583</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034773476</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010973559</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">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">-1605.86215342539</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86237890954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000225484148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86237933521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000425666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86237838382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000951382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86230783538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000070548441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86230777311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000062278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86230796943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86230809270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86230817377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86230817469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86230817480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86230817481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86230817481</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">-1605.86230817</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.600170868511e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.332886361651e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.855811249178e+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=175378966.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131878 IEndB=      131878 NGot=  4160749568 MDV=  3988965035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3988965035 LenY=  3988927730</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=  18528 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">
                  <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="192">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-100.717158 -100.717157 -18.822629 -18.822628 -18.777025 -18.777024 -10.049614 -10.049596 -9.997284 -9.997269 -9.968936 -9.968915 -9.962057 -9.962056 -9.948110 -9.948091 -9.196078 -9.196075 -7.022339 -7.022338 -7.008328 -7.008328 -7.006962 -7.006962 -1.024644 -1.024607 -0.946823 -0.946657 -0.847722 -0.810303 -0.768442 -0.750348 -0.687798 -0.681906 -0.664577 -0.619831 -0.577559 -0.545055 -0.517224 -0.495278 -0.487698 -0.463381 -0.439903 -0.437665 -0.430898 -0.419462 -0.413164 -0.410293 -0.403643 -0.396789 -0.387865 -0.376731 -0.371590 -0.356429 -0.354551 -0.331482 -0.321176 -0.320805 -0.288939 -0.285924 -0.280447 -0.273831 -0.271396 -0.266317 -0.239867 -0.236123 -0.234942 -0.127052 -0.073379 -0.062130 -0.032340 -0.027470 0.004040 0.027560 0.033686 0.082155 0.083853 0.086887 0.131746 0.134029 0.142142 0.157808 0.162628 0.163221 0.166528 0.169557 0.177790 0.185776 0.196011 0.210863 0.211670 0.216688 0.223844 0.239012 0.247280 0.252748 0.260382 0.273597 0.276928 0.289066 0.306085 0.314495 0.318875 0.323909 0.330673 0.340906 0.350925 0.352045 0.366407 0.371859 0.379320 0.404851 0.410172 0.432383 0.435634 0.438918 0.446220 0.470822 0.492660 0.500653 0.516510 0.520685 0.558803 0.588352 0.606142 0.635073 0.650056 0.666380 0.680104 0.688202 0.690260 0.704251 0.707683 0.709676 0.733714 0.741089 0.761350 0.779418 0.805262 0.816353 0.826901 0.830609 0.838455 0.883117 0.901384 0.922533 0.959929 0.981050 0.982678 1.001561 1.022999 1.034621 1.034839 1.059333 1.068803 1.083434 1.095267 1.124349 1.169329 1.173577 1.232455 1.256765 1.347346 1.404929 1.653502 1.659079 1.710226 1.729707 5.865561 5.866827 5.899323 5.900882 5.921101 5.927927 8.833334 8.854490 22.213006 22.448671 22.492234 22.493818 22.508583 22.544876 22.602684 22.647313 22.697833 22.754456 41.488321 41.495363 41.534803 41.540226 217.742573 217.760779</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="192">137.016810 137.016811 29.116013 29.116138 29.116669 29.116754 15.955213 15.957226 15.954583 15.956119 15.952593 15.954866 15.958454 15.958540 15.951871 15.953918 21.398265 21.398263 20.478575 20.478575 20.497374 20.497376 20.498687 20.498692 2.485376 2.486552 2.821385 2.820773 1.764283 2.465136 2.652230 1.679084 1.696753 2.352474 1.732924 1.629208 1.595550 1.896887 2.012166 1.645144 1.613072 1.546946 1.303470 1.325269 1.520077 2.368663 2.255425 1.460421 1.944113 1.135935 1.494279 1.324447 1.807578 1.787190 1.522694 1.692100 2.153354 2.175238 2.342605 2.200380 2.368603 2.101457 2.317873 1.647824 2.590221 2.145226 2.406662 1.902986 1.605321 2.249654 2.647575 2.894981 2.170592 2.122501 2.086993 1.212888 2.010497 1.236923 2.130983 2.122892 1.588390 1.707919 1.118570 1.146813 1.694717 1.836356 1.499056 1.549902 1.721529 1.668064 1.182823 2.083182 1.304655 1.427816 1.269871 1.526189 1.563715 2.178491 1.301492 1.899077 1.389011 1.455962 2.359562 1.942026 1.348206 1.725782 2.660896 2.066933 2.125068 1.579518 2.082459 1.561048 2.287205 1.594879 1.696392 1.873793 2.603452 1.966731 2.647411 3.385741 1.613223 2.638103 2.736800 3.171945 3.033268 2.596901 2.297218 2.835594 2.876258 3.032690 2.915590 2.686838 2.920719 2.702960 2.562812 2.604501 2.609289 2.632738 2.712078 2.752430 2.774116 2.815669 2.842284 2.721065 2.871433 2.984389 2.930234 2.973625 2.924464 3.078679 2.689421 2.516483 2.517474 2.898378 2.713921 2.973036 2.961741 3.211559 2.845414 3.737126 3.783457 3.215086 2.948046 3.171612 5.035171 5.092557 5.397482 5.423400 16.517195 16.517267 16.582290 16.571459 16.511433 16.508176 34.888549 34.883983 57.411740 57.411293 57.390641 57.390802 57.399477 57.403935 57.403354 57.390176 57.400225 57.383458 105.849239 105.848413 105.840901 105.840363 561.972124 561.991958</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.600170868511D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1781.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-10T02:12:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl O O O O C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.039777 0.039751 -0.227177 -0.227256 -0.200347 -0.200402 0.556651 0.556177 -0.433429 -0.432969 -0.346298 -0.346144 0.110875 0.111136 -0.509425 -0.509444 0.278334 0.278313 0.246602 0.242811 0.241530 0.246617 0.241515 0.242803</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="62">-18.77702 -10.04961 -10.04960 -9.99728 -9.99727 -9.96894 -9.96892 -9.96206 -9.96206 -9.94811 -9.94809 -9.19608 -9.19607 -7.02234 -7.02234 -7.00833 -7.00833 -7.00696 -7.00696 -1.02464 -1.02461 -0.94682 -0.94666 -0.84772 -0.81030 -0.76844 -0.75035 -0.68780 -0.68191 -0.66458 -0.61983 -0.57756 -0.54506 -0.51722 -0.49528 -0.48770 -0.46338 -0.43990 -0.43767 -0.43090 -0.41946 -0.41316 -0.41029 -0.40364 -0.39679 -0.38787 -0.37673 -0.37159 -0.35643 -0.35455 -0.33148 -0.32118 -0.32081 -0.28894 -0.28592 -0.28045 -0.27383 -0.27140 -0.26632 -0.23987 -0.23612 -0.23494</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.12705 -0.07338 -0.06213 -0.03234 -0.02747 0.00404 0.02756 0.03369 0.08216 0.08385 0.08689 0.13175 0.13403 0.14214 0.15781 0.16263 0.16322 0.16653 0.16956 0.17779 0.18578 0.19601 0.21086 0.21167 0.21669 0.22384 0.23901 0.24728 0.25275 0.26038 0.27360 0.27693 0.28907 0.30608 0.31450 0.31888 0.32391 0.33067 0.34091 0.35093 0.35204 0.36641 0.37186 0.37932 0.40485 0.41017 0.43238 0.43563 0.43892 0.44622 0.47082 0.49266 0.50065 0.51651 0.52069 0.55880 0.58835 0.60614 0.63507 0.65006 0.66638 0.68010 0.68820 0.69026 0.70425 0.70768 0.70968 0.73371 0.74109 0.76135 0.77942 0.80526 0.81635 0.82690 0.83061 0.83846 0.88312 0.90138 0.92253 0.95993 0.98105 0.98268 1.00156 1.02300 1.03462 1.03484 1.05933 1.06880 1.08343 1.09527 1.12435 1.16933 1.17358 1.23246 1.25676 1.34735 1.40493 1.65350 1.65908 1.71023 1.72971 5.86556 5.86683 5.89932 5.90088 5.92110 5.92793 8.83333 8.85449 22.21301 22.44867 22.49223 22.49382 22.50858 22.54488 22.60268 22.64731 22.69783 22.75446 41.48832 41.49536 41.53480 41.54023 217.74257 217.76078</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="192">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="192">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="192">-100.71716 -100.71716 -18.82263 -18.82263 -18.77702 -18.77702 -10.04961 -10.04960 -9.99728 -9.99727 -9.96894 -9.96892 -9.96206 -9.96206 -9.94811 -9.94809 -9.19608 -9.19607 -7.02234 -7.02234 -7.00833 -7.00833 -7.00696 -7.00696 -1.02464 -1.02461 -0.94682 -0.94666 -0.84772 -0.81030 -0.76844 -0.75035 -0.68780 -0.68191 -0.66458 -0.61983 -0.57756 -0.54506 -0.51722 -0.49528 -0.48770 -0.46338 -0.43990 -0.43767 -0.43090 -0.41946 -0.41316 -0.41029 -0.40364 -0.39679 -0.38787 -0.37673 -0.37159 -0.35643 -0.35455 -0.33148 -0.32118 -0.32081 -0.28894 -0.28592 -0.28045 -0.27383 -0.27140 -0.26632 -0.23987 -0.23612 -0.23494 -0.12705 -0.07338 -0.06213 -0.03234 -0.02747 0.00404 0.02756 0.03369 0.08216 0.08385 0.08689 0.13175 0.13403 0.14214 0.15781 0.16263 0.16322 0.16653 0.16956 0.17779 0.18578 0.19601 0.21086 0.21167 0.21669 0.22384 0.23901 0.24728 0.25275 0.26038 0.27360 0.27693 0.28907 0.30608 0.31450 0.31888 0.32391 0.33067 0.34091 0.35093 0.35204 0.36641 0.37186 0.37932 0.40485 0.41017 0.43238 0.43563 0.43892 0.44622 0.47082 0.49266 0.50065 0.51651 0.52069 0.55880 0.58835 0.60614 0.63507 0.65006 0.66638 0.68010 0.68820 0.69026 0.70425 0.70768 0.70968 0.73371 0.74109 0.76135 0.77942 0.80526 0.81635 0.82690 0.83061 0.83846 0.88312 0.90138 0.92253 0.95993 0.98105 0.98268 1.00156 1.02300 1.03462 1.03484 1.05933 1.06880 1.08343 1.09527 1.12435 1.16933 1.17358 1.23246 1.25676 1.34735 1.40493 1.65350 1.65908 1.71023 1.72971 5.86556 5.86683 5.89932 5.90088 5.92110 5.92793 8.83333 8.85449 22.21301 22.44867 22.49223 22.49382 22.50858 22.54488 22.60268 22.64731 22.69783 22.75446 41.48832 41.49536 41.53480 41.54023 217.74257 217.76078</array>
                        <matrix cols="192"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="192">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="192">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">0.74385 1.22399 0.97504 1.00943 1.09779 0.91849 1.80229 1.78296 1.80188 0.22686 0.22884 0.22768 0.92288 0.67196 0.90881 0.90238 0.57953 0.95582 0.74385 1.22399 0.97504 1.00943 1.09779 0.91849 1.80229 1.78296 1.80188 0.22686 0.22884 0.22768 0.92288 0.67197 0.90881 0.90237 0.57953 0.95582 1.13240 0.85930 0.95017 0.89482 1.02833 1.13522 1.25189 0.24149 0.33234 0.46864 1.13240 0.85930 0.95017 0.89482 1.02833 1.13523 1.25188 0.24148 0.33236 0.46862 1.13256 0.85910 0.97983 0.85792 1.23196 1.12449 1.01150 0.35644 0.29022 0.36754 1.13256 0.85910 0.97983 0.85793 1.23197 1.12447 1.01151 0.35645 0.29022 0.36753 1.17434 0.81387 0.75413 0.45323 0.89235 0.91211 0.80235 -0.07227 -0.32868 0.21530 1.17434 0.81387 0.75413 0.45322 0.89235 0.91211 0.80235 -0.07227 -0.32869 0.21530 1.17446 0.81382 0.73705 0.75638 0.93046 0.79404 0.81512 0.11978 -0.06262 0.24514 1.17446 0.81382 0.73705 0.75638 0.93046 0.79404 0.81512 0.11978 -0.06262 0.24514 1.17437 0.81392 0.75337 0.56200 0.92137 0.94365 0.75144 -0.00627 0.17620 0.20671 1.17437 0.81392 0.75337 0.56200 0.92137 0.94365 0.75144 -0.00625 0.17620 0.20671 1.17459 0.81386 0.80049 0.24240 0.90632 0.80139 0.74721 0.06810 0.09856 0.16754 1.17459 0.81386 0.80049 0.24240 0.90632 0.80138 0.74721 0.06810 0.09857 0.16753 1.17437 0.81432 0.75253 0.67169 0.66178 0.98390 0.98188 0.05160 0.20040 0.20254 1.17437 0.81432 0.75253 0.67169 0.66178 0.98390 0.98188 0.05160 0.20040 0.20254 0.50493 0.18526 0.50493 0.18526 0.50916 0.24392 0.50929 0.24462 0.51258 0.25104 0.50916 0.24392 0.51258 0.25104 0.50929 0.24462</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl O O O O C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.019517 0.019517 -0.294590 -0.294585 -0.211566 -0.211565 0.383274 0.383288 -0.323633 -0.323637 -0.296750 -0.296758 0.179563 0.179557 -0.495011 -0.495012 0.309810 0.309805 0.246917 0.246087 0.236384 0.246917 0.236385 0.246088</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">2.22318997e-05 -3.64037479e-05 1.06771182e-04</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">0.0001 -0.0001 0.0003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0003</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.1425 -111.6626 -105.2736</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">22.6459 5.0516 -1.7404</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.2170 -11.3030 -4.9140 22.6459 5.0516 -1.7404</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0429 -0.2047 0.0513 0.0452 -0.0620 0.0196 0.0128 -0.0629 0.0173 -0.0036</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3880.8392 -1872.9804 -150.4529 553.7994 77.3805 146.5377 -96.8147 -49.7449 -108.8753 -1150.3340 -807.2639 -350.8553 -45.9583 1.4565 27.3468</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">-1605.8623082</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.038E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.552E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.0569681,-8.4035114,-3.6534567,16.8366924,3.7557702,-1.2939744</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H8Cl2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0000222 -0.0000364 0.0001068</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.18842611"
                        y3="2.9770561"
                        z3="0.26908906">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000037206 -0.000033297 -0.000011885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000039319 0.000032534 0.000011868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000037810 0.000076200 -0.000009062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000039848 -0.000075900 0.000008869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002768 -0.000001333 -0.000001435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003946 0.000001368 0.000001613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000050064 0.000094909 0.000005752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000051595 -0.000092840 -0.000006462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000008320 -0.000005874 0.000012631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008133 0.000004205 -0.000012494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000037891 -0.000066330 0.000004282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000036431 0.000064845 -0.000003828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000023189 -0.000092292 -0.000004500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000022674 0.000093821 0.000004470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000067632 0.000038526 0.000027733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000066799 -0.000038958 -0.000027465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000556 0.000017061 0.000003205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001236 -0.000016602 -0.000003120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000020820 -0.000024149 -0.000007337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000016266 -0.000009690 -0.000009316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000012172 -0.000000934 0.000003114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000020660 0.000024110 0.000007358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011852 0.000000928 -0.000003123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000016297 0.000009694 0.000009131</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.18813547"
                        y3="-2.97580645"
                        z3="-0.26940478"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.49903656"
                        y3="-1.00767995"
                        z3="-0.30468657"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.49875546"
                        y3="1.00882895"
                        z3="0.30453531"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.625123"
                        y3="1.24435709"
                        z3="0.26115353"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.62477913"
                        y3="-1.24309873"
                        z3="-0.2617551"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.43348406"
                        y3="0.14974656"
                        z3="-0.00000006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.43316865"
                        y3="-0.14850614"
                        z3="-0.0003396"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.57693363"
                        y3="1.27840977"
                        z3="0.12289681"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.57661952"
                        y3="-1.27716616"
                        z3="-0.12323526"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.81964968"
                        y3="-1.12454954"
                        z3="-0.12312347"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.81933637"
                        y3="1.12579054"
                        z3="0.12278792"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.93114164"
                        y3="0.2350822"
                        z3="0.00915444"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.93082605"
                        y3="-0.23386005"
                        z3="-0.00953522"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.98030931"
                        y3="-1.04003688"
                        z3="-0.31018866"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.98003127"
                        y3="1.04115718"
                        z3="0.30999194"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.4637894"
                        y3="-2.00030272"
                        z3="-0.21872525"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.46347512"
                        y3="2.00154308"
                        z3="0.21839627"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.37355344"
                        y3="-0.32290988"
                        z3="-1.04995561"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.370636"
                        y3="-0.78038411"
                        z3="0.68814146"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.23594485"
                        y3="-2.0733766"
                        z3="-0.58198486"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.37328198"
                        y3="0.32390988"
                        z3="1.04963861"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.23569747"
                        y3="2.07444985"
                        z3="0.58193811"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.37032121"
                        y3="0.78164603"
                        z3="-0.68838903"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.01059999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H8Cl2O4/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h3-4H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s7s10;s8s9;s3s5s7;s4s6s8;s3;s4;s11;s12;s15;s15;s15;s16;s16;s16;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000076797</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jun-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H8Cl2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.18843"
                        y3="2.97706"
                        z3="0.26909"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.18814"
                        y3="-2.97581"
                        z3="-0.26941"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.49904"
                        y3="-1.00768"
                        z3="-0.30469"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.49876"
                        y3="1.00883"
                        z3="0.30454"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.62512"
                        y3="1.24436"
                        z3="0.26115"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.62478"
                        y3="-1.2431"
                        z3="-0.26176"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.43348"
                        y3="0.14975"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.43317"
                        y3="-0.14851"
                        z3="-0.00034"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.57693"
                        y3="1.27841"
                        z3="0.1229"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.57662"
                        y3="-1.27717"
                        z3="-0.12324"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.81965"
                        y3="-1.12455"
                        z3="-0.12312"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.81934"
                        y3="1.12579"
                        z3="0.12279"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.93114"
                        y3="0.23508"
                        z3="0.00915"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.93083"
                        y3="-0.23386"
                        z3="-0.00954"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.98031"
                        y3="-1.04004"
                        z3="-0.31019"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.98003"
                        y3="1.04116"
                        z3="0.30999"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.46379"
                        y3="-2.0003"
                        z3="-0.21873"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.46348"
                        y3="2.00154"
                        z3="0.2184"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.37355"
                        y3="-0.32291"
                        z3="-1.04996"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.37064"
                        y3="-0.78038"
                        z3="0.68814"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.23595"
                        y3="-2.07338"
                        z3="-0.58199"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.37328"
                        y3="0.32391"
                        z3="1.04964"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.2357"
                        y3="2.07445"
                        z3="0.58194"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.37032"
                        y3="0.78165"
                        z3="-0.68839"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <formula concise="C 10 H 8 Cl 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.01059999999984</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/C10H8Cl2O4/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h3-4H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s7s10;s8s9;s3s5s7;s4s6s8;s3;s4;s11;s12;s15;s15;s15;s16;s16;s16;/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-31530.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=000076797-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000076797</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000131 0.000045 0.091399 0.034543</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.258692e-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">1271.0419644214</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">440</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.188426"
                                 y3="2.977056"
                                 z3="0.269089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.188135"
                                 y3="-2.975806"
                                 z3="-0.269405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.499037"
                                 y3="-1.00768"
                                 z3="-0.304687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.498755"
                                 y3="1.008829"
                                 z3="0.304535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.625123"
                                 y3="1.244357"
                                 z3="0.261154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.624779"
                                 y3="-1.243099"
                                 z3="-0.261755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.433484"
                                 y3="0.149747"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.433169"
                                 y3="-0.148506"
                                 z3="-0.00034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.576934"
                                 y3="1.27841"
                                 z3="0.122897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.57662"
                                 y3="-1.277166"
                                 z3="-0.123235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.81965"
                                 y3="-1.12455"
                                 z3="-0.123123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.819336"
                                 y3="1.125791"
                                 z3="0.122788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.931142"
                                 y3="0.235082"
                                 z3="0.009154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.930826"
                                 y3="-0.23386"
                                 z3="-0.009535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.980309"
                                 y3="-1.040037"
                                 z3="-0.310189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.980031"
                                 y3="1.041157"
                                 z3="0.309992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.463789"
                                 y3="-2.000303"
                                 z3="-0.218725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.463475"
                                 y3="2.001543"
                                 z3="0.218396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.373553"
                                 y3="-0.32291"
                                 z3="-1.049956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.370636"
                                 y3="-0.780384"
                                 z3="0.688141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.235945"
                                 y3="-2.073377"
                                 z3="-0.581985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.373282"
                                 y3="0.32391"
                                 z3="1.049639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.235697"
                                 y3="2.07445"
                                 z3="0.581938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.370321"
                                 y3="0.781646"
                                 z3="-0.688389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.01059999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8Cl2O4/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s7s10;s8s9;s3s5s7;s4s6s8;s3;s4;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 6.432308 0.000000 4.641795 5.083733 0.000000 5.083782 4.641733 7.307979 0.000000 2.989950 6.423295 2.325456 7.127902 0.000000 6.423274 2.989911 7.127834 2.325456 7.682574 0.000000 2.850638 4.088343 2.387254 5.015750 2.463667 5.253052 0.000000 4.088336 2.850625 5.015722 2.387262 5.253072 2.463661 2.882127 0.000000 1.811268 4.622523 3.734665 4.088631 3.051513 4.915319 1.422203 2.468155 0.000000 4.622522 1.811269 4.088585 3.734653 4.915331 3.051495 2.468154 1.422200 2.814647 0.000000 4.136786 2.734913 2.688073 4.835578 3.691892 4.448171 1.419783 2.458237 2.427685 1.404586 0.000000 2.734903 4.136777 4.835574 2.688122 4.448193 3.691886 2.458239 1.419783 1.404586 2.427682 2.794778 0.000000 3.259302 5.230281 1.401948 6.483017 1.250500 6.725958 1.500115 4.381146 2.577550 3.822148 2.514855 3.856470 0.000000 5.230282 3.259259 6.482982 1.401948 6.725984 1.250500 4.381147 1.500115 3.822156 2.577538 3.856462 2.514866 5.880725 0.000000 5.554365 6.465181 1.481636 8.744728 2.716876 8.607620 3.753901 6.482556 4.995245 5.565127 4.165720 6.205978 2.434542 7.957787 0.000000 6.465233 5.554293 8.744722 1.481639 8.607691 2.716878 6.482583 3.753909 5.565173 4.995231 6.205979 4.165764 7.957821 2.434545 10.194330 0.000000 5.008781 2.826106 2.266037 5.827136 3.928036 5.144777 2.161359 3.445172 3.413675 2.166867 1.091329 3.886098 2.683654 4.740962 3.646421 7.145127 0.000000 2.826088 5.008769 5.827140 2.266112 5.144802 3.928038 3.445173 2.161359 2.166866 3.413672 3.886097 1.091328 4.740973 2.683672 7.145136 3.646491 4.977421 0.000000 5.490441 7.120595 2.130292 9.073369 2.689302 9.079537 4.104870 6.889381 5.191085 6.097046 4.715896 6.467298 2.720007 8.369774 1.102800 10.531232 4.334841 7.331900 0.000000 5.637805 6.982424 2.130787 9.056188 2.707159 9.057257 4.103638 6.867681 5.247639 6.022871 4.635523 6.501452 2.728246 8.348635 1.102922 10.516526 4.192143 7.393568 1.797296 0.000000 6.527910 6.494682 2.056564 9.304886 3.783251 8.905298 4.442938 6.965667 5.782536 5.884753 4.540318 6.884607 3.315199 8.390928 1.098642 10.717374 3.790311 7.882120 1.817159 1.817469 0.000000 7.120706 5.490306 9.073333 2.130292 9.079660 2.689337 6.889422 4.104890 6.097130 5.191054 6.467288 4.715982 8.369824 2.720027 10.531207 1.102800 7.331866 4.334975 10.969099 10.806568 10.998403 0.000000 6.494762 6.527835 9.304902 2.056567 8.905397 3.783253 6.965709 4.442949 5.884818 5.782525 6.884616 4.540376 8.390984 3.315202 10.717402 1.098642 7.882118 3.790401 10.998482 10.984337 11.323183 1.817158 0.000000 6.982389 5.637790 9.056182 2.130791 9.057248 2.707125 6.867673 4.103628 6.022857 5.247635 6.501450 4.635505 8.348628 2.728229 10.516516 1.102922 7.393570 4.192118 10.806554 10.940883 10.984323 1.797296 1.817470 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H8Cl2O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.370907"
                                 y3="2.908731"
                                 z3="-0.060284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.370918"
                                 y3="-2.908695"
                                 z3="0.06029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.432035"
                                 y3="-1.250179"
                                 z3="-0.098827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.432063"
                                 y3="1.250135"
                                 z3="0.099008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.692122"
                                 y3="1.041716"
                                 z3="0.196661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.692075"
                                 y3="-1.041711"
                                 z3="-0.196937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.43973"
                                 y3="0.059953"
                                 z3="0.016314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.439717"
                                 y3="-0.059931"
                                 z3="-0.01633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.654923"
                                 y3="1.245548"
                                 z3="-0.016887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.65491"
                                 y3="-1.245523"
                                 z3="0.016873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.74806"
                                 y3="-1.17986"
                                 z3="0.031841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.748048"
                                 y3="1.179883"
                                 z3="-0.031852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.939439"
                                 y3="0.053833"
                                 z3="0.0507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.939425"
                                 y3="-0.053835"
                                 z3="-0.050755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.908134"
                                 y3="-1.373672"
                                 z3="-0.065311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.908168"
                                 y3="1.373594"
                                 z3="0.065451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.336581"
                                 y3="-2.098563"
                                 z3="0.056875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.336569"
                                 y3="2.098585"
                                 z3="-0.05688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.358154"
                                 y3="-0.776579"
                                 z3="-0.875946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.298019"
                                 y3="-1.019776"
                                 z3="0.903805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.101803"
                                 y3="-2.44598"
                                 z3="-0.205535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.3582"
                                 y3="0.776367"
                                 z3="0.87598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.101872"
                                 y3="2.445875"
                                 z3="0.205828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.298006"
                                 y3="1.01983"
                                 z3="-0.903732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">255.01059999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8Cl2O4/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h3-4H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s7s10;s8s9;s3s5s7;s4s6s8;s3;s4;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6168843 0.2549939 0.1811013</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= 7260 NPrTT= 36404 LenC2= 6187 LenP2D= 19781.</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= 192 RedAO= T EigKep= 4.15D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 182 182 182 182 182 MxSgAt= 24 MxSgA2= 24.</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">-1605.56097348625</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.38061087984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.180362606407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.71515304175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.334542161911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.68336409650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.031788945252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.82819419372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144830097219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86109554015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032901346430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86198682881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000891288654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86216721484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000180386036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86216933013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002115286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86226757017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098240044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86226679440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000775772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86226783807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001043672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86226790116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86226794572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86226794671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86226794684</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">-1605.86226794684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.86226794684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1605.86226795</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.600170655504e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.332885599668e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.855810711796e+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=175378894.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131806 IEndB=      131806 NGot=   402653184 MDV=   230868723</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   230868723 LenY=   230831418</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=  18528 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652748 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=175254500.</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= 18528 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 1.12D-14 1.33D-09 XBig12= 4.27D+02 1.24D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 1.12D-14 1.33D-09 XBig12= 1.71D+02 2.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 1.12D-14 1.33D-09 XBig12= 9.50D-01 1.76D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 1.12D-14 1.33D-09 XBig12= 1.10D-03 3.75D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 1.12D-14 1.33D-09 XBig12= 3.78D-07 8.71D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.12D-14 1.33D-09 XBig12= 4.38D-11 1.11D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.12D-14 1.33D-09 XBig12= 7.70D-15 1.08D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 369 with 75 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 149.77 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">212.786 -5.893 172.706 -0.883 0.662 63.805</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">351.643 -49.272 386.741 -5.741 6.681 95.043</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">PT1056.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-10T02:17:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.12705 -0.07338 -0.06213 -0.03234 -0.02747 0.00404 0.02756 0.03368 0.08214 0.08385 0.08687 0.13175 0.13403 0.14214 0.15781 0.16263 0.16322 0.16653 0.16956 0.17780 0.18578 0.19603 0.21085 0.21167 0.21669 0.22385 0.23900 0.24728 0.25273 0.26038 0.27360 0.27697 0.28906 0.30606 0.31451 0.31887 0.32390 0.33067 0.34089 0.35091 0.35201 0.36640 0.37187 0.37934 0.40485 0.41016 0.43233 0.43562 0.43893 0.44620 0.47079 0.49266 0.50066 0.51647 0.52070 0.55881 0.58834 0.60613 0.63509 0.65004 0.66638 0.68011 0.68819 0.69025 0.70425 0.70770 0.70968 0.73370 0.74106 0.76133 0.77943 0.80526 0.81635 0.82690 0.83061 0.83846 0.88310 0.90137 0.92255 0.95992 0.98104 0.98267 1.00154 1.02299 1.03463 1.03484 1.05932 1.06879 1.08343 1.09529 1.12434 1.16933 1.17353 1.23244 1.25673 1.34735 1.40490 1.65348 1.65906 1.71023 1.72970 5.86559 5.86686 5.89931 5.90087 5.92113 5.92796 8.83331 8.85447 22.21300 22.44867 22.49224 22.49382 22.50858 22.54487 22.60268 22.64731 22.69783 22.75445 41.48832 41.49536 41.53480 41.54022 217.74255 217.76076</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl O O O O C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">0.019498 0.019498 -0.294594 -0.294589 -0.211535 -0.211534 0.383414 0.383428 -0.323663 -0.323667 -0.296824 -0.296831 0.179476 0.179470 -0.494980 -0.494981 0.309822 0.309817 0.246919 0.246080 0.236387 0.246919 0.236388 0.246080</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl O O O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.019498 0.019498 -0.294594 -0.294589 -0.211535 -0.211534 0.383414 0.383428 -0.323663 -0.323667 0.012998 0.012986 0.179476 0.179470 0.234406 0.234407</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">2.70948798e-05 -2.22912853e-05 1.09484723e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.12786280e+02 -5.89331212e+00 1.72705720e+02 -8.82650432e-01 6.61855680e-01 6.38053732e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.7912 -5.3363 -0.0031 -0.0028 -0.0027 5.1477 9.0031 11.2320 38.0913</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">9.0031 10.5412 38.0913 94.1722 99.3603 103.6427 107.5833 123.9728 138.9280 178.0703 198.8415 213.8790 237.9420 271.2322 281.7494 319.2553 330.1735 344.4941 372.4542 447.8972 455.6479 551.4897 556.1933 595.0253 661.9997 666.9373 720.0244 745.8847 757.7390 760.6991 848.5171 916.3569 921.2139 931.2020 950.4956 1036.9924 1083.4211 1090.4073 1115.8375 1115.9009 1148.1077 1149.0386 1218.6516 1234.0322 1261.6340 1319.7982 1372.0661 1424.5211 1424.9574 1452.0837 1452.0941 1458.6826 1463.4392 1463.4818 1530.4584 1596.8119 1635.1431 1638.3542 3006.5794 3006.6979 3109.0861 3109.1117 3152.9957 3153.0059 3195.4847 3197.5702</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">6.4986 7.8343 6.7087 2.3176 1.1757 3.5834 1.8022 2.8725 6.1090 4.6498 15.1176 5.3744 7.9939 6.1940 5.1282 21.6216 8.4432 8.7755 11.2411 3.5359 6.2791 9.6010 5.8944 9.3249 7.2273 6.8349 6.6558 9.1514 4.2967 6.0523 9.2456 7.4641 1.5222 1.4533 8.9407 9.2994 2.5917 8.8996 1.2634 1.2634 1.4523 1.4648 2.4171 6.2000 1.2623 8.3596 11.5583 1.1789 1.1735 1.0491 1.0492 3.0454 1.0570 1.0515 9.9599 8.4383 10.8001 10.3543 1.0296 1.0296 1.1046 1.1046 1.1049 1.1049 1.0918 1.0925</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0003 0.0005 0.0057 0.0121 0.0068 0.0227 0.0123 0.0260 0.0695 0.0869 0.3522 0.1448 0.2667 0.2685 0.2399 1.2984 0.5423 0.6136 0.9188 0.4179 0.7681 1.7205 1.0743 1.9452 1.8661 1.7912 2.0330 2.9997 1.4535 2.0634 3.9220 3.6928 0.7611 0.7425 4.7591 5.8919 1.7924 6.2345 0.9268 0.9269 1.1279 1.1394 2.1149 5.5628 1.1838 8.5793 12.8201 1.4095 1.4039 1.3034 1.3034 3.8179 1.3337 1.3268 13.7450 12.6769 17.0133 16.3753 5.4835 5.4841 6.2911 6.2913 6.4716 6.4716 6.5684 6.5813</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">3.1633 0.0001 0.4036 1.1244 0.0000 1.3683 0.6649 0.0000 0.0000 16.1472 2.0230 0.0000 0.0000 0.0000 25.7906 0.0000 0.0000 0.0000 14.8293 2.5791 1.8193 25.0869 0.0001 55.8787 0.0000 0.0000 0.0000 15.6887 0.0000 2.1615 0.0000 30.6035 0.0000 30.5663 0.0000 412.7323 175.9470 0.0000 0.0000 0.0714 107.5251 0.0001 507.8980 0.0000 0.0000 37.8098 15.0274 47.4038 0.0002 0.0424 30.8324 113.7547 16.5181 0.0089 0.0000 0.0000 361.6203 0.0000 68.9364 0.0013 0.0264 46.6854 25.5491 0.2070 8.8892 0.0000</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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                  <atom elementType="C"
                        id="a13"
                        x3="-2.931142"
                        y3="0.235082"
                        z3="0.009154"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.930826"
                        y3="-0.23386"
                        z3="-0.009535"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.980309"
                        y3="-1.040037"
                        z3="-0.310189"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.980031"
                        y3="1.041157"
                        z3="0.309992"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.463789"
                        y3="-2.000303"
                        z3="-0.218725"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.463475"
                        y3="2.001543"
                        z3="0.218396"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.373553"
                        y3="-0.32291"
                        z3="-1.049956"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.370636"
                        y3="-0.780384"
                        z3="0.688141"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.235945"
                        y3="-2.073377"
                        z3="-0.581985"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.373282"
                        y3="0.32391"
                        z3="1.049639"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.235697"
                        y3="2.07445"
                        z3="0.581938"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.370321"
                        y3="0.781646"
                        z3="-0.688389"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.01059999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H8Cl2O4/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h3-4H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24ClClOOO1O1C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s1s7;s2s8;s7s10;s8s9;s3s5s7;s4s6s8;s3;s4;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
