<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180012</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.12335"
                        y3="2.6367"
                        z3="-1.43481"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.1796"
                        y3="-2.63535"
                        z3="1.10129"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.84453"
                        y3="-2.70235"
                        z3="-0.95547"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="3.52548"
                        y3="2.78827"
                        z3="1.38484"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.39614"
                        y3="-0.05335"
                        z3="-1.64136"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.90543"
                        y3="-0.01792"
                        z3="-0.88923"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.56424"
                        y3="-0.0091"
                        z3="-0.69435"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.66613"
                        y3="1.15062"
                        z3="-0.74178"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.39715"
                        y3="-1.19645"
                        z3="-0.30141"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.3681"
                        y3="-0.00065"
                        z3="0.53996"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.6031"
                        y3="-1.17404"
                        z3="0.3941"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.87753"
                        y3="1.17369"
                        z3="-0.04422"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.28304"
                        y3="-1.15731"
                        z3="-0.32538"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.96396"
                        y3="1.22289"
                        z3="-0.14906"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.65151"
                        y3="-0.02349"
                        z3="1.29266"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.04794"
                        y3="1.2679"
                        z3="0.72678"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.37092"
                        y3="-1.10494"
                        z3="0.55386"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.76301"
                        y3="0.1221"
                        z3="1.08993"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.47231"
                        y3="0.78613"
                        z3="-2.37021"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.4281"
                        y3="-0.95657"
                        z3="-2.29305"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.82937"
                        y3="-2.12701"
                        z3="-0.38726"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.43795"
                        y3="2.10575"
                        z3="0.04565"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.42322"
                        y3="2.13709"
                        z3="-0.40661"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.14658"
                        y3="0.95547"
                        z3="1.32915"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.36497"
                        y3="-0.73416"
                        z3="0.84428"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.49687"
                        y3="-0.35022"
                        z3="2.33421"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.90765"
                        y3="-2.0179"
                        z3="0.81893"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.60679"
                        y3="0.1861"
                        z3="1.77705"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C 14 H 10 Cl 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">309.9617999999998</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/C14H10Cl4/c1-8-4-14(18)10(7-13(8)17)5-9-6-11(15)2-3-12(9)16/h2-4,6-7H,5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,17,12,5,14,9,10,7,6,16,13,11,8,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;;s2s9s10;s8s10;s3s7;s7;s10;s4s14;s13;s16s17;s5;s5;s9;s12;s14;s15;s15;s15;s17;s18;/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-8120.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=000180012.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000180012</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 5 5 5 5 6 6 7 7 8 9 9 10 10 10 12 13 14 14 15 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">8 11 13 16 6 7 19 20 8 9 13 14 12 11 21 11 12 15 22 17 16 23 24 25 26 18 18 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.7272 1.7228 1.7252 1.7241 1.5037 1.5044 1.1143 1.1142 1.4021 1.4058 1.404 1.4053 1.3981 1.3923 1.0935 1.4083 1.4004 1.488 1.0913 1.3998 1.3943 1.0929 1.0976 1.1023 1.1025 1.3986 1.3952 1.0917 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">6 6 6 7 7 19 5 5 8 5 5 13 1 1 6 6 6 11 11 11 12 2 2 9 8 8 10 3 3 7 7 7 16 10 10 10 24 24 25 4 4 14 13 13 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">7 19 20 19 20 20 8 9 9 13 14 14 6 12 12 11 21 21 12 15 15 9 10 10 10 22 22 7 17 17 16 23 23 24 25 26 25 26 26 14 18 18 18 27 27 17 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">110.8872 111.6278 109.6619 109.6636 111.7005 103.0714 122.8106 119.483 117.7064 122.6079 119.3994 117.9927 120.2895 117.2763 122.4342 119.8904 119.933 120.176 117.7239 120.5383 121.7377 118.7668 118.8456 122.3875 119.8573 120.0112 120.1314 120.4173 117.4167 122.166 119.5488 120.0754 120.3748 113.0882 111.246 111.1893 107.2533 107.2279 106.4984 118.9174 118.7978 122.2848 119.5148 120.2201 120.2651 118.4927 120.7529 120.7544</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">7 7 19 19 20 20 6 6 19 19 20 20 5 5 9 9 5 5 8 8 5 5 14 14 5 5 13 13 1 1 6 6 6 6 21 21 12 12 15 15 11 11 15 15 11 11 11 12 12 12 3 3 7 7 7 7 23 23 4 4 14 14 13 13 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">8 9 8 9 8 9 13 14 13 14 13 14 1 12 1 12 11 21 11 21 3 17 3 17 16 23 16 23 10 22 10 22 2 10 2 10 2 9 2 9 8 22 8 22 24 25 26 24 25 26 18 27 18 27 4 18 4 18 17 28 17 28 16 28 16 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">100.0735 -79.913 -22.5248 157.4887 -136.1045 43.9091 100.1615 -79.8424 -136.1077 43.8885 -22.486 157.5101 -0.0836 179.7961 179.9031 -0.2173 -179.8394 0.4633 0.1734 -179.5239 -0.1015 179.822 179.9023 -0.1742 -179.8652 0.5112 0.1311 -179.4925 -179.9709 -0.0739 0.146 -179.957 179.9237 -0.0649 -0.3797 179.6317 -179.9993 -0.0108 0.0349 -179.9766 -0.0276 -179.9245 179.9378 0.0409 -179.9098 -59.1343 59.3888 0.1257 120.9013 -120.5756 -179.9775 -0.0515 0.0968 -179.9772 179.934 -0.0151 -0.4435 179.6074 179.9863 0.0542 -0.0645 -179.9966 0.0242 179.9563 -179.9018 0.0303</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">153</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 10440 NPrTT= 50490 LenC2= 8877 LenP2D= 27437.</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= 232 RedAO= T EigKep= 4.05D-04 NBF= 232</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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 6 out of a maximum of 153</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="78">0.00654 0.00745 0.00924 0.01481 0.01491 0.01589 0.02021 0.02035 0.02061 0.02068 0.02083 0.02091 0.02100 0.02102 0.02105 0.02117 0.02124 0.02128 0.02133 0.02143 0.02321 0.05544 0.05940 0.07269 0.07356 0.10015 0.13255 0.14355 0.15455 0.16000 0.16000 0.16001 0.16002 0.16017 0.16025 0.16063 0.22162 0.22409 0.22964 0.23517 0.23963 0.24167 0.24823 0.25000 0.25000 0.25023 0.25067 0.25326 0.27918 0.29295 0.31476 0.31961 0.32165 0.32240 0.32910 0.33021 0.33223 0.33415 0.33461 0.33519 0.33993 0.34455 0.34529 0.34626 0.34696 0.34837 0.41585 0.41626 0.41763 0.42619 0.44469 0.45140 0.45571 0.46016 0.46255 0.46440 0.46810 0.50199</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.43872716D-07.</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">0.00099768 0.00000052</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="143">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="143">3.46833 3.45386 3.46531 3.44372 2.88660 2.88750 2.08487 2.08462 2.67149 2.68371 2.67533 2.68613 2.66060 2.65287 2.06797 2.67776 2.67790 2.85970 2.06716 2.66288 2.65451 2.06818 2.08302 2.08857 2.08865 2.66160 2.66717 2.06624 2.06583 1.96799 1.90550 1.90235 1.89981 1.90886 1.87718 2.16188 2.09174 2.02954 2.15804 2.08434 2.04078 2.09762 2.04010 2.14546 2.10692 2.07990 2.09636 2.02702 2.14247 2.11369 2.05768 2.07722 2.14829 2.10912 2.09102 2.08304 2.09832 2.04150 2.14337 2.10074 2.08049 2.10196 1.93762 1.93905 1.93911 1.89228 1.89229 1.86090 2.07652 2.07560 2.13106 2.08603 2.09927 2.09789 2.06439 2.11327 2.10553 1.78905 -1.34610 -0.32494 2.82310 -2.37087 0.77716 1.79973 -1.33541 -2.36624 0.78181 -0.31985 2.82820 0.00713 -3.13606 -3.14070 -0.00070 3.13534 -0.00776 -0.00029 3.13980 0.00512 -3.13700 3.14040 -0.00171 3.13468 -0.00632 -0.00088 3.14130 -3.14131 0.00061 0.00182 -3.13944 3.13891 0.00017 -0.00116 -3.13990 -3.13783 0.00088 0.00201 3.14072 -0.00183 3.13943 3.14148 -0.00044 -3.13829 -1.03107 1.03761 0.00147 2.10869 -2.10582 -3.13949 0.00260 0.00261 -3.13849 3.14076 0.00263 -0.00143 -3.13956 -3.13986 0.00069 -0.00172 3.13882 -0.00085 -3.14140 3.14025 -0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="143">0.00001 -0.00003 -0.00003 -0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00005 0.00002 -0.00003 0.00004 0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00004 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00005 -0.00002 0.00000 0.00001 0.00005 0.00000 -0.00003 0.00001 -0.00004 0.00000 0.00010 -0.00009 -0.00001 -0.00005 0.00005 0.00001 0.00005 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="143">-0.00020 -0.00018 -0.00022 -0.00013 0.00001 0.00000 0.00004 0.00002 0.00000 -0.00003 -0.00009 -0.00001 0.00005 0.00004 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00005 0.00005 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00019 -0.00014 0.00014 -0.00015 -0.00007 -0.00002 -0.00004 0.00006 -0.00025 0.00019 0.00007 0.00005 0.00007 -0.00012 0.00007 -0.00004 -0.00003 0.00004 -0.00005 0.00000 0.00006 0.00006 -0.00012 0.00007 -0.00004 -0.00003 -0.00012 0.00020 -0.00008 0.00003 0.00000 -0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00004 0.00004 -0.00009 0.00005 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00054 0.00028 0.00022 -0.00005 0.00027 0.00001 -0.00072 -0.00067 -0.00036 -0.00032 -0.00045 -0.00040 0.00031 -0.00017 0.00056 0.00009 0.00002 0.00018 -0.00022 -0.00006 -0.00011 0.00007 -0.00015 0.00002 -0.00005 -0.00002 -0.00001 0.00002 -0.00039 -0.00030 0.00007 0.00015 0.00008 0.00021 -0.00008 0.00004 0.00009 -0.00004 -0.00002 -0.00014 -0.00009 -0.00018 0.00001 -0.00008 0.00005 0.00005 0.00007 -0.00005 -0.00006 -0.00004 0.00012 0.00010 -0.00005 -0.00006 -0.00005 0.00002 -0.00008 -0.00001 0.00002 0.00006 -0.00004 -0.00001 0.00006 0.00002 0.00007 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="143">0.00008 -0.00005 0.00002 -0.00014 -0.00009 -0.00004 0.00001 -0.00002 0.00008 0.00006 0.00006 0.00008 -0.00001 -0.00002 0.00000 0.00005 -0.00003 -0.00012 0.00002 0.00002 -0.00003 -0.00001 0.00004 0.00002 0.00002 0.00007 -0.00007 0.00000 0.00001 0.00024 0.00004 -0.00008 0.00008 -0.00009 -0.00021 0.00033 -0.00028 -0.00006 0.00018 -0.00014 -0.00004 0.00011 -0.00016 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00010 -0.00013 0.00003 0.00002 -0.00001 -0.00001 0.00006 0.00005 0.00012 -0.00007 -0.00007 -0.00010 0.00006 -0.00002 -0.00003 -0.00003 -0.00004 0.00007 0.00006 -0.00010 0.00004 0.00053 0.00052 0.00024 0.00023 0.00051 0.00051 0.00060 0.00078 0.00087 0.00105 0.00061 0.00079 0.00029 -0.00002 0.00030 -0.00002 0.00001 -0.00005 0.00000 -0.00006 -0.00013 0.00006 -0.00030 -0.00011 0.00005 -0.00019 0.00022 -0.00003 -0.00023 -0.00021 0.00008 0.00009 0.00007 -0.00006 0.00013 0.00001 -0.00001 0.00011 -0.00008 0.00005 -0.00012 -0.00014 -0.00006 -0.00007 0.00002 0.00001 -0.00002 -0.00005 -0.00006 -0.00009 0.00018 0.00013 -0.00001 -0.00005 -0.00007 -0.00021 0.00018 0.00004 -0.00005 -0.00004 0.00008 0.00009 0.00003 0.00001 0.00007 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="143">-0.00011 -0.00023 -0.00020 -0.00027 -0.00008 -0.00004 0.00005 0.00000 0.00008 0.00003 -0.00003 0.00007 0.00004 0.00002 0.00002 0.00008 -0.00004 -0.00011 0.00002 0.00007 0.00003 -0.00001 0.00004 0.00003 0.00003 0.00009 -0.00007 0.00001 0.00002 0.00027 0.00023 -0.00022 0.00022 -0.00024 -0.00028 0.00032 -0.00031 0.00000 -0.00007 0.00005 0.00002 0.00016 -0.00009 -0.00007 0.00007 -0.00003 -0.00004 0.00004 -0.00003 -0.00001 0.00004 0.00006 -0.00010 0.00006 -0.00004 -0.00002 -0.00002 0.00007 -0.00005 0.00005 -0.00001 -0.00004 0.00007 0.00008 0.00013 -0.00009 -0.00009 -0.00011 0.00010 0.00002 -0.00012 0.00002 -0.00007 0.00005 0.00008 -0.00011 0.00003 0.00107 0.00080 0.00045 0.00018 0.00078 0.00051 -0.00011 0.00011 0.00051 0.00073 0.00016 0.00039 0.00060 -0.00019 0.00086 0.00007 0.00003 0.00013 -0.00022 -0.00012 -0.00024 0.00012 -0.00046 -0.00009 0.00000 -0.00021 0.00021 -0.00001 -0.00061 -0.00052 0.00015 0.00025 0.00015 0.00015 0.00005 0.00005 0.00007 0.00007 -0.00009 -0.00009 -0.00022 -0.00031 -0.00005 -0.00015 0.00007 0.00005 0.00005 -0.00010 -0.00012 -0.00012 0.00030 0.00024 -0.00005 -0.00011 -0.00012 -0.00019 0.00010 0.00003 -0.00003 0.00002 0.00004 0.00008 0.00008 0.00003 0.00014 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="143">3.46821 3.45363 3.46511 3.44345 2.88652 2.88747 2.08492 2.08463 2.67157 2.68374 2.67530 2.68620 2.66064 2.65289 2.06799 2.67784 2.67786 2.85960 2.06717 2.66295 2.65453 2.06817 2.08306 2.08860 2.08868 2.66170 2.66711 2.06625 2.06585 1.96825 1.90573 1.90213 1.90003 1.90862 1.87691 2.16220 2.09143 2.02954 2.15797 2.08439 2.04081 2.09778 2.04001 2.14539 2.10700 2.07987 2.09632 2.02706 2.14244 2.11368 2.05771 2.07728 2.14819 2.10918 2.09099 2.08302 2.09830 2.04157 2.14332 2.10079 2.08048 2.10192 1.93769 1.93913 1.93924 1.89219 1.89221 1.86079 2.07662 2.07562 2.13094 2.08605 2.09920 2.09794 2.06446 2.11316 2.10556 1.79012 -1.34530 -0.32449 2.82328 -2.37009 0.77768 1.79962 -1.33530 -2.36573 0.78254 -0.31968 2.82858 0.00773 -3.13624 -3.13984 -0.00062 3.13537 -0.00763 -0.00050 3.13968 0.00488 -3.13688 3.13995 -0.00181 3.13469 -0.00653 -0.00067 3.14129 3.14126 0.00010 0.00197 -3.13919 3.13906 0.00032 -0.00111 -3.13985 -3.13776 0.00095 0.00192 3.14063 -0.00204 3.13912 3.14143 -0.00059 -3.13822 -1.03101 1.03766 0.00136 2.10857 -2.10594 -3.13919 0.00284 0.00256 -3.13860 3.14064 0.00244 -0.00133 -3.13953 -3.13989 0.00071 -0.00169 3.13891 -0.00077 -3.14137 3.14039 -0.00021</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">0.000098 0.000022 0.004468 0.000998</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">-1.900205e-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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 5 5 5 5 6 6 7 7 8 9 9 10 10 10 12 13 14 14 15 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">8 11 13 16 6 7 19 20 8 9 13 14 12 11 21 11 12 15 22 17 16 23 24 25 26 18 18 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8354 1.8277 1.8338 1.8223 1.5275 1.528 1.1033 1.1031 1.4137 1.4202 1.4157 1.4214 1.4079 1.4038 1.0943 1.417 1.4171 1.5133 1.0939 1.4091 1.4047 1.0944 1.1023 1.1052 1.1053 1.4085 1.4114 1.0934 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">6 6 6 7 7 19 5 5 8 5 5 13 1 1 6 6 6 11 11 11 12 2 2 9 8 8 10 3 3 7 7 7 16 10 10 10 24 24 25 4 4 14 13 13 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">7 19 20 19 20 20 8 9 9 13 14 14 6 12 12 11 21 21 12 15 15 9 10 10 10 22 22 7 17 17 16 23 23 24 25 26 25 26 26 14 18 18 18 27 27 17 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">112.7574 109.1771 108.9966 108.8512 109.3698 107.5547 123.8667 119.848 116.2843 123.6466 119.4241 116.9283 120.1848 116.8891 122.926 120.7179 119.1694 120.1126 116.1399 122.7544 121.1056 117.8961 119.0158 123.0878 120.8439 119.8068 119.3493 120.225 116.9691 122.8059 120.3634 119.2032 120.4334 111.0174 111.0993 111.1031 108.4197 108.4204 106.6219 118.9757 118.9233 122.1007 119.5208 120.2791 120.2001 118.2806 121.0813 120.638</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">7 7 19 19 20 20 6 6 19 19 20 20 5 5 9 9 5 5 8 8 5 5 14 14 5 5 13 13 1 1 6 6 6 6 21 21 12 12 15 15 11 11 15 15 11 11 11 12 12 12 3 3 7 7 7 7 23 23 4 4 14 14 13 13 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">8 9 8 9 8 9 13 14 13 14 13 14 1 12 1 12 11 21 11 21 3 17 3 17 16 23 16 23 10 22 10 22 2 10 2 10 2 9 2 9 8 22 8 22 24 25 26 24 25 26 18 27 18 27 4 18 4 18 17 28 17 28 16 28 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">102.5048 -77.1261 -18.6176 161.7515 -135.841 44.5281 103.1169 -76.5134 -135.5754 44.7943 -18.3259 162.0438 0.4084 -179.6828 -179.9487 -0.0399 179.6417 -0.4445 -0.0165 179.8973 0.2931 -179.7369 179.9319 -0.0981 179.6042 -0.3619 -0.0506 179.9833 180.0159 0.0351 0.1043 -179.8765 179.8464 0.01 -0.0666 -179.903 -179.7843 0.0504 0.1154 179.95 -0.1047 179.8762 179.9938 -0.0252 -179.8109 -59.0758 59.4506 0.084 120.819 -120.6546 -179.8795 0.1489 0.1496 -179.822 179.9522 0.1505 -0.0821 -179.8838 -179.9005 0.0395 -0.0987 179.8413 -0.0487 -179.989 179.9229</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.12335"
                                 y3="2.636701"
                                 z3="-1.434809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.179604"
                                 y3="-2.635354"
                                 z3="1.101285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.844532"
                                 y3="-2.702347"
                                 z3="-0.955466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="3.525482"
                                 y3="2.788271"
                                 z3="1.384844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.396144"
                                 y3="-0.05335"
                                 z3="-1.641359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.90543"
                                 y3="-0.017919"
                                 z3="-0.889234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.564235"
                                 y3="-0.009095"
                                 z3="-0.694347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.666129"
                                 y3="1.150618"
                                 z3="-0.741777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.397147"
                                 y3="-1.196447"
                                 z3="-0.30141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.3681"
                                 y3="-0.000654"
                                 z3="0.539961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.603102"
                                 y3="-1.174035"
                                 z3="0.394102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.877528"
                                 y3="1.173693"
                                 z3="-0.044222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.283037"
                                 y3="-1.157314"
                                 z3="-0.325381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.96396"
                                 y3="1.222888"
                                 z3="-0.149064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.651508"
                                 y3="-0.023488"
                                 z3="1.292658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.047944"
                                 y3="1.267904"
                                 z3="0.726779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.370923"
                                 y3="-1.104942"
                                 z3="0.553864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.763013"
                                 y3="0.122095"
                                 z3="1.08993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.472314"
                                 y3="0.786127"
                                 z3="-2.370213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.428095"
                                 y3="-0.956572"
                                 z3="-2.293046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.82937"
                                 y3="-2.127007"
                                 z3="-0.387262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.437952"
                                 y3="2.105748"
                                 z3="0.045654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.423217"
                                 y3="2.137095"
                                 z3="-0.406608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.14658"
                                 y3="0.955472"
                                 z3="1.329149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.36497"
                                 y3="-0.734161"
                                 z3="0.844278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.496873"
                                 y3="-0.350224"
                                 z3="2.334214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.907654"
                                 y3="-2.017904"
                                 z3="0.818925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.606794"
                                 y3="0.186101"
                                 z3="1.777053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 10 Cl 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">309.9617999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10Cl4/c1-8-4-14(18)10(7-13(8)17)5-9-6-11(15)2-3-12(9)16/h2-4,6-7H,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,17,12,5,14,9,10,7,6,16,13,11,8,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;;s2s9s10;s8s10;s3s7;s7;s10;s4s14;s13;s16s17;s5;s5;s9;s12;s14;s15;s15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5533.0372 -2742.3518 -958.5648 -525.5981 26.7319 -406.1911 12.6252 -18.6154 14.5466 -1459.9945 -1121.1369 -627.1323 -14.0232 -5.1827 -122.4452</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
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                                 x3="-1.193314"
                                 y3="2.716867"
                                 z3="-1.565927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
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                                 x3="-3.199472"
                                 y3="-2.71437"
                                 z3="1.221101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.970154"
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                                 z3="-1.108243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="Cl"
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                                 x3="3.550861"
                                 y3="2.845629"
                                 z3="1.530518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.407491"
                                 y3="-0.057039"
                                 z3="-1.642008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.925233"
                                 y3="-0.013811"
                                 z3="-0.896814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.611641"
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                                 z3="-0.701864">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.727271"
                                 y3="1.144821"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.417742"
                                 y3="-1.184227"
                                 z3="-0.260884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-0.002942"
                                 z3="0.550123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.636633"
                                 y3="-1.163187"
                                 z3="0.435263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.950082"
                                 y3="1.163922"
                                 z3="-0.085962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.384942"
                                 y3="-1.167793"
                                 z3="-0.380212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.994167"
                                 y3="1.201702"
                                 z3="-0.096901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.755408"
                                 y3="0.010939"
                                 z3="1.301596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.092833"
                                 y3="1.250842"
                                 z3="0.777005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.489302"
                                 y3="-1.120256"
                                 z3="0.493744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.854702"
                                 y3="0.107389"
                                 z3="1.086567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.467903"
                                 y3="0.805789"
                                 z3="-2.326901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.445991"
                                 y3="-0.972632"
                                 z3="-2.256103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.835247"
                                 y3="-2.10874"
                                 z3="-0.320194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.531034"
                                 y3="2.089238"
                                 z3="-0.032216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.422167"
                                 y3="2.107741"
                                 z3="-0.319825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.220983"
                                 y3="1.009425"
                                 z3="1.265523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.465393"
                                 y3="-0.72104"
                                 z3="0.875391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.610723"
                                 y3="-0.26888"
                                 z3="2.361022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.059763"
                                 y3="-2.027369"
                                 z3="0.711145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.708279"
                                 y3="0.165194"
                                 z3="1.767106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 10 Cl 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">309.9617999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10Cl4/c1-8-4-14(18)10(7-13(8)17)5-9-6-11(15)2-3-12(9)16/h2-4,6-7H,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,17,12,5,14,9,10,7,6,16,13,11,8,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;;s2s9s10;s8s10;s3s7;s7;s10;s4s14;s13;s16s17;s5;s5;s9;s12;s14;s15;s15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.425771 0.000000 6.375032 5.670804 0.000000 5.666723 8.750790 6.428277 0.000000 3.203578 5.316858 3.200749 5.326460 0.000000 2.824213 4.117129 4.023041 5.839842 1.527525 0.000000 4.017435 5.836941 2.825015 4.122201 1.528002 2.544384 0.000000 1.835360 4.591228 5.415677 6.008857 2.595884 1.413691 3.539311 0.000000 4.119713 2.777081 3.847483 6.643484 2.551378 1.420157 3.272954 2.406960 0.000000 4.114784 2.803722 6.313377 7.614138 4.430197 2.903045 5.206431 2.456872 2.480047 0.000000 4.598124 1.827703 5.126457 7.453541 3.847767 2.454462 4.542380 2.763938 1.403838 1.417009 0.000000 2.772754 4.100215 6.399843 6.906765 3.896835 2.478821 4.754521 1.407930 2.809354 1.417082 2.405278 0.000000 5.412986 6.011804 1.833764 4.595412 2.595423 3.543418 1.415725 4.735099 3.804591 6.014583 5.087361 5.829748 0.000000 3.822800 6.636764 4.126554 2.788241 2.547416 3.261936 1.421440 3.784684 4.166614 5.605471 5.226874 4.944406 2.418155 0.000000 5.313496 3.139224 7.676970 8.779634 5.943479 4.416317 6.674919 3.847486 3.874246 1.513289 2.572607 2.552232 7.429837 6.995032 0.000000 5.099962 7.450721 4.605999 1.822338 3.843598 4.532755 2.451996 5.067543 5.229920 6.657853 6.226645 6.104842 2.773095 1.404704 7.962879 0.000000 6.394736 6.914473 2.773467 4.099626 3.897362 4.758780 2.480252 5.828782 4.965142 7.020968 6.126365 6.857054 1.409138 2.824142 8.361068 2.420647 0.000000 6.271169 7.598802 4.100659 2.790586 4.399480 5.176510 2.871881 5.977628 5.593081 7.317188 6.646502 6.985425 2.436744 2.461647 8.613334 1.408459 1.411407 0.000000 2.644039 6.199151 4.090952 5.342776 1.103268 2.158175 2.154388 2.704746 3.432819 4.921215 4.598322 4.102766 3.370410 2.731141 6.409427 4.089323 4.560103 4.859005 0.000000 4.095859 5.330478 2.641217 6.209496 1.103134 2.155750 2.160970 3.372695 2.738461 4.891971 4.096625 4.561544 2.704920 3.433181 6.378023 4.598843 4.104290 4.894814 1.779964 0.000000 4.996653 2.886510 2.994605 6.870869 2.738807 2.174698 3.235606 3.405300 1.094322 3.462195 2.170202 3.903551 3.355384 4.360558 4.742457 5.283980 4.510135 5.374553 3.770882 2.584581 0.000000 2.865505 4.975478 7.437411 7.291604 4.765491 3.458402 5.601015 2.170251 3.903058 2.173538 3.405400 1.093893 6.762257 5.596405 2.756351 6.725575 7.737092 7.728420 4.785845 5.489758 4.997320 0.000000 2.960498 6.854689 4.999732 2.915405 2.732034 3.216238 2.176311 3.325842 4.348058 5.373225 5.267161 4.479068 3.414630 1.094434 6.722203 2.174497 3.918533 3.449140 2.575666 3.767066 4.782742 4.961579 0.000000 5.211006 4.237349 8.476484 8.965886 6.424235 4.916928 7.185280 4.052539 4.648297 2.168317 3.476842 2.647144 8.080768 7.345172 1.102287 8.331654 9.000013 9.122156 6.731300 6.960243 5.610002 2.388734 6.917447 0.000000 6.002491 3.037643 7.971185 9.718187 6.424092 4.924829 7.283865 4.495230 4.229556 2.171575 2.896737 3.286955 7.962656 7.764492 1.105226 8.783009 8.971711 9.359223 6.913023 6.694327 4.979296 3.530320 7.541156 1.790656 0.000000 6.001191 3.044909 7.857792 8.775041 6.422740 4.925585 6.939588 4.494575 4.231711 2.171654 2.899200 3.286089 7.567148 7.199206 1.105267 8.010208 8.355954 8.569085 6.994567 6.883565 4.982792 3.529027 7.016483 1.790698 1.772571 0.000000 7.435567 7.309482 2.876099 4.967541 4.770600 5.611607 3.463214 6.766586 5.626615 7.771751 6.757563 7.743233 2.175996 3.917464 9.067005 3.418474 1.093409 2.177197 5.491627 4.793369 5.003140 8.667135 5.011880 9.780680 9.615720 8.999539 0.000000 7.242164 8.433418 4.954896 2.929219 5.492561 6.234177 3.965057 6.991555 6.592558 8.242315 7.581962 7.942406 3.433034 3.451851 9.476385 2.183712 2.181682 1.093192 5.928916 5.970591 6.344941 8.650190 4.350552 9.977703 10.251057 9.347992 2.518523 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3299627 0.1767688 0.1402452</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= 216 216 216 216 216 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 10440 NPrTT= 50490 LenC2= 8792 LenP2D= 27048.</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= 232 RedAO= T EigKep= 4.68D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 215 216 216 216 216 MxSgAt= 28 MxSgA2= 28.</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">-2378.31081506252</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.38532453470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074509472182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.62225245806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236927923357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.62353044435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001277986291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.64093247506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017402030715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.64200559857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001073123505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.64205510278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049504210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.64206715558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012052798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.64223348143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166325855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.64223324342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000238013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.64223367336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000429940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.64223402852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000355165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.64223405383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.64223405432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.64223405441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.64223405441</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">-2378.64223405</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.371871014810e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.074641264686e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.598552232310e+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=371777320.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182862 IEndB=      182862 NGot=   402653184 MDV=    37200417</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200417 LenY=    37146152</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=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.56772421e-01 -7.41313894e-02 3.87131597e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013839002 0.042190216 -0.019671365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014627577 -0.041713640 0.019080222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010977912 -0.044280462 -0.017756278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012984656 0.041051245 0.017800773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002193057 -0.001134290 -0.024414153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001272624 -0.002445660 -0.004740999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001822979 0.000951980 -0.005335367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010405465 -0.023041293 0.011956352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003432196 -0.002767130 -0.000974758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001284322 0.001453200 0.000381964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010061834 0.025732842 -0.011880746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002225053 0.001180507 0.001337062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009569815 0.025243361 0.012193184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002082782 0.002204358 -0.000940017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013251254 0.000850246 0.007603036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006406846 -0.020572466 -0.008213287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004330964 -0.005441804 0.002887743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005279580 -0.001143220 0.004013829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001882063 -0.000995278 0.007911037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000783849 0.001744489 0.007926146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002233 0.000060608 -0.000779612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001249367 0.001206630 0.000327622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000021219 0.000214471 -0.000716163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000699865 0.004176704 -0.001505123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001575191 -0.002172893 -0.000197144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000259091 -0.001543494 0.002123220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000615662 -0.001380102 0.000106365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001862636 0.000370876 0.001476457</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044280462</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012707151</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66437098745</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66439034559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019358134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66438993203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000413555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66439053350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000601472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66439055152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66439055893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66439055917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66439055918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66439055924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</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">-2378.66439056</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.370686512451e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.984736010777e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.554243019183e+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=371777320.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182862 IEndB=      182862 NGot=   402653184 MDV=    37200417</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200417 LenY=    37146152</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=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string" dictRef="x:label" size="232">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.370686512451D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1526.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Oct  6 19:49:48 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.013272 0.005478 -0.007627 -0.007921 -0.783216 0.715892 0.705290 -0.444296 -0.349855 0.602316 -0.388700 -0.429936 -0.439177 -0.332711 -0.816790 -0.165326 -0.198426 -0.225228 0.256808 0.255741 0.274290 0.264726 0.276591 0.229927 0.247618 0.248224 0.258424 0.261155</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.064340 -0.047426 -0.059462 -0.049283 -0.747074 0.666897 0.659243 -0.374081 -0.357505 0.550784 -0.311493 -0.409042 -0.370156 -0.335156 -0.793482 -0.110137 -0.201418 -0.229775 0.256879 0.256077 0.277228 0.264132 0.278304 0.226168 0.248890 0.249533 0.261929 0.263767</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">-2.67799256e-01 -4.73419776e-02 6.61025061e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6807 -0.1203 0.1680</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7114</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.3475 -139.6634 -133.2532</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.5510 -0.3347 -0.4917</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.7405 -8.5754 -2.1651 -9.5510 -0.3347 -0.4917</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-35.8855 -4.6779 -4.3254 -8.1000 -5.8185 35.3896 -1.0827 -5.0049 -2.7586 -19.4482</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5715.9652 -2888.6137 -1075.6143 -538.0360 31.7223 -391.1504 6.6390 -18.3213 8.5532 -1539.8641 -1189.0214 -672.5069 -20.3758 -3.6157 -115.3845</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">-2378.6643906</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.678E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.225E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.9853134,-6.3755809,-1.6097325,-7.100901,-0.248856,-0.3655493</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H10Cl4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2677993 -0.047342 0.0661025</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="-1.19331403"
                        y3="2.71686656"
                        z3="-1.56592704">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000032196 0.000014637 -0.000011792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014148 0.000024762 -0.000016488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017801 0.000031170 0.000001928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005091 -0.000046553 -0.000015084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000015782 0.000001444 0.000083625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000027348 0.000019622 -0.000038267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000022147 -0.000056444 -0.000042374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000014844 0.000039745 0.000028098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005260 0.000003369 -0.000028550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000027085 0.000054875 0.000005586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000012537 -0.000096072 0.000034600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000017756 -0.000025336 0.000013528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000032479 -0.000032592 -0.000067981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006068 -0.000004192 0.000034148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000061785 -0.000006388 -0.000025530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000012691 0.000129108 0.000036352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000040357 0.000047811 0.000037761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004291 -0.000083029 -0.000027224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005394 -0.000004085 -0.000037717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003568 0.000002995 0.000009332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003439 -0.000006430 -0.000005723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004326 0.000004917 0.000004747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007611 -0.000002685 0.000001133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010985 0.000006716 0.000011250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000014269 -0.000006460 0.000010102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012705 -0.000008747 0.000015620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004352 -0.000009426 -0.000012637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006266 0.000007269 0.000001558</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.19947195"
                        y3="-2.71437023"
                        z3="1.22110104"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.9701539"
                        y3="-2.79893096"
                        z3="-1.10824258"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="3.55086082"
                        y3="2.8456291"
                        z3="1.53051818"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.40749054"
                        y3="-0.05703887"
                        z3="-1.64200786"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.9252326"
                        y3="-0.01381104"
                        z3="-0.89681362"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.61164081"
                        y3="-0.02638081"
                        z3="-0.70186351"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7272711"
                        y3="1.14482083"
                        z3="-0.78355443"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.41774193"
                        y3="-1.18422718"
                        z3="-0.26088416"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.44196202"
                        y3="-0.00294217"
                        z3="0.55012302"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.63663331"
                        y3="-1.16318652"
                        z3="0.43526328"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.95008199"
                        y3="1.1639223"
                        z3="-0.08596165"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.3849422"
                        y3="-1.1677927"
                        z3="-0.38021193"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.99416741"
                        y3="1.20170157"
                        z3="-0.0969011"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.75540762"
                        y3="0.01093906"
                        z3="1.30159633"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.09283331"
                        y3="1.25084235"
                        z3="0.77700491"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.4893019"
                        y3="-1.12025622"
                        z3="0.49374378"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.85470152"
                        y3="0.1073891"
                        z3="1.08656708"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.46790314"
                        y3="0.80578875"
                        z3="-2.32690092"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.44599058"
                        y3="-0.97263161"
                        z3="-2.25610328"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.83524695"
                        y3="-2.10873952"
                        z3="-0.32019359"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.5310336"
                        y3="2.08923766"
                        z3="-0.03221611"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.42216738"
                        y3="2.10774073"
                        z3="-0.319825"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.22098254"
                        y3="1.00942508"
                        z3="1.26552313"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.46539306"
                        y3="-0.72104039"
                        z3="0.87539145"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.61072265"
                        y3="-0.26887972"
                        z3="2.36102204"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.05976341"
                        y3="-2.02736909"
                        z3="0.71114495"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.70827942"
                        y3="0.16519393"
                        z3="1.76710556"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">309.9617999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H10Cl4/c1-8-4-14(18)10(7-13(8)17)5-9-6-11(15)2-3-12(9)16/h2-4,6-7H,5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,17,12,5,14,9,10,7,6,16,13,11,8,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;;s2s9s10;s8s10;s3s7;s7;s10;s4s14;s13;s16s17;s5;s5;s9;s12;s14;s15;s15;s15;s17;s18;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180012</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Oct-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H10Cl4)]</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="-1.19331"
                        y3="2.71687"
                        z3="-1.56593"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.19947"
                        y3="-2.71437"
                        z3="1.2211"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.97015"
                        y3="-2.79893"
                        z3="-1.10824"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="3.55086"
                        y3="2.84563"
                        z3="1.53052"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.40749"
                        y3="-0.05704"
                        z3="-1.64201"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.92523"
                        y3="-0.01381"
                        z3="-0.89681"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.61164"
                        y3="-0.02638"
                        z3="-0.70186"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.72727"
                        y3="1.14482"
                        z3="-0.78355"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.41774"
                        y3="-1.18423"
                        z3="-0.26088"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.44196"
                        y3="-0.00294"
                        z3="0.55012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.63663"
                        y3="-1.16319"
                        z3="0.43526"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.95008"
                        y3="1.16392"
                        z3="-0.08596"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.38494"
                        y3="-1.16779"
                        z3="-0.38021"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.99417"
                        y3="1.2017"
                        z3="-0.0969"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.75541"
                        y3="0.01094"
                        z3="1.3016"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.09283"
                        y3="1.25084"
                        z3="0.77701"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.4893"
                        y3="-1.12026"
                        z3="0.49374"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.8547"
                        y3="0.10739"
                        z3="1.08657"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.4679"
                        y3="0.80579"
                        z3="-2.3269"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.44599"
                        y3="-0.97263"
                        z3="-2.2561"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.83525"
                        y3="-2.10874"
                        z3="-0.32019"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.53103"
                        y3="2.08924"
                        z3="-0.03222"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.42217"
                        y3="2.10774"
                        z3="-0.31983"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.22098"
                        y3="1.00943"
                        z3="1.26552"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.46539"
                        y3="-0.72104"
                        z3="0.87539"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.61072"
                        y3="-0.26888"
                        z3="2.36102"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.05976"
                        y3="-2.02737"
                        z3="0.71115"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.70828"
                        y3="0.16519"
                        z3="1.76711"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C 14 H 10 Cl 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">309.9617999999998</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/C14H10Cl4/c1-8-4-14(18)10(7-13(8)17)5-9-6-11(15)2-3-12(9)16/h2-4,6-7H,5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,17,12,5,14,9,10,7,6,16,13,11,8,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;;s2s9s10;s8s10;s3s7;s7;s10;s4s14;s13;s16s17;s5;s5;s9;s12;s14;s15;s15;s15;s17;s18;/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-30316.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=000180012-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">000180012</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000155 0.000048 0.025633 0.010863</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.510957e-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">1681.1420447164</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-1.193314"
                                 y3="2.716867"
                                 z3="-1.565927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.199472"
                                 y3="-2.71437"
                                 z3="1.221101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.970154"
                                 y3="-2.798931"
                                 z3="-1.108243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="3.550861"
                                 y3="2.845629"
                                 z3="1.530518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.407491"
                                 y3="-0.057039"
                                 z3="-1.642008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.925233"
                                 y3="-0.013811"
                                 z3="-0.896814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.611641"
                                 y3="-0.026381"
                                 z3="-0.701864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.727271"
                                 y3="1.144821"
                                 z3="-0.783554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.417742"
                                 y3="-1.184227"
                                 z3="-0.260884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.441962"
                                 y3="-0.002942"
                                 z3="0.550123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.636633"
                                 y3="-1.163187"
                                 z3="0.435263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.950082"
                                 y3="1.163922"
                                 z3="-0.085962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.384942"
                                 y3="-1.167793"
                                 z3="-0.380212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.994167"
                                 y3="1.201702"
                                 z3="-0.096901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.755408"
                                 y3="0.010939"
                                 z3="1.301596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.092833"
                                 y3="1.250842"
                                 z3="0.777005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.489302"
                                 y3="-1.120256"
                                 z3="0.493744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.854702"
                                 y3="0.107389"
                                 z3="1.086567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.467903"
                                 y3="0.805789"
                                 z3="-2.326901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.445991"
                                 y3="-0.972632"
                                 z3="-2.256103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.835247"
                                 y3="-2.10874"
                                 z3="-0.320194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.531034"
                                 y3="2.089238"
                                 z3="-0.032216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.422167"
                                 y3="2.107741"
                                 z3="-0.319825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.220983"
                                 y3="1.009425"
                                 z3="1.265523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.465393"
                                 y3="-0.72104"
                                 z3="0.875391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.610723"
                                 y3="-0.26888"
                                 z3="2.361022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.059763"
                                 y3="-2.027369"
                                 z3="0.711145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.708279"
                                 y3="0.165194"
                                 z3="1.767106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 10 Cl 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">309.9617999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10Cl4/c1-8-4-14(18)10(7-13(8)17)5-9-6-11(15)2-3-12(9)16/h2-4,6-7H,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,17,12,5,14,9,10,7,6,16,13,11,8,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;;s2s9s10;s8s10;s3s7;s7;s10;s4s14;s13;s16s17;s5;s5;s9;s12;s14;s15;s15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.425771 0.000000 6.375032 5.670805 0.000000 5.666723 8.750790 6.428278 0.000000 3.203579 5.316858 3.200749 5.326460 0.000000 2.824214 4.117128 4.023041 5.839842 1.527526 0.000000 4.017435 5.836942 2.825015 4.122201 1.528001 2.544385 0.000000 1.835360 4.591228 5.415677 6.008856 2.595885 1.413691 3.539311 0.000000 4.119714 2.777081 3.847483 6.643484 2.551378 1.420157 3.272955 2.406960 0.000000 4.114784 2.803722 6.313377 7.614138 4.430198 2.903045 5.206431 2.456872 2.480047 0.000000 4.598125 1.827703 5.126456 7.453541 3.847767 2.454462 4.542380 2.763938 1.403837 1.417010 0.000000 2.772755 4.100214 6.399843 6.906765 3.896835 2.478820 4.754521 1.407930 2.809354 1.417082 2.405278 0.000000 5.412986 6.011804 1.833764 4.595412 2.595422 3.543418 1.415724 4.735099 3.804591 6.014583 5.087360 5.829748 0.000000 3.822800 6.636764 4.126555 2.788240 2.547415 3.261936 1.421441 3.784683 4.166614 5.605471 5.226874 4.944405 2.418156 0.000000 5.313497 3.139224 7.676971 8.779634 5.943480 4.416317 6.674920 3.847487 3.874246 1.513289 2.572608 2.552232 7.429838 6.995032 0.000000 5.099962 7.450720 4.605999 1.822338 3.843597 4.532755 2.451995 5.067543 5.229920 6.657852 6.226645 6.104841 2.773095 1.404704 7.962879 0.000000 6.394736 6.914474 2.773468 4.099626 3.897361 4.758780 2.480252 5.828782 4.965142 7.020968 6.126365 6.857054 1.409138 2.824142 8.361069 2.420647 0.000000 6.271169 7.598802 4.100659 2.790586 4.399480 5.176511 2.871881 5.977628 5.593082 7.317189 6.646502 6.985426 2.436745 2.461647 8.613335 1.408459 1.411407 0.000000 2.644039 6.199151 4.090952 5.342776 1.103268 2.158175 2.154388 2.704746 3.432819 4.921215 4.598321 4.102766 3.370410 2.731141 6.409427 4.089323 4.560103 4.859005 0.000000 4.095860 5.330478 2.641216 6.209495 1.103134 2.155750 2.160970 3.372696 2.738462 4.891971 4.096625 4.561544 2.704919 3.433181 6.378024 4.598843 4.104290 4.894813 1.779965 0.000000 4.996653 2.886510 2.994605 6.870870 2.738808 2.174699 3.235607 3.405300 1.094323 3.462196 2.170202 3.903551 3.355384 4.360558 4.742458 5.283980 4.510135 5.374554 3.770882 2.584580 0.000000 2.865506 4.975479 7.437412 7.291605 4.765492 3.458402 5.601016 2.170252 3.903058 2.173539 3.405401 1.093894 6.762257 5.596405 2.756351 6.725575 7.737093 7.728421 4.785846 5.489759 4.997321 0.000000 2.960498 6.854689 4.999732 2.915405 2.732034 3.216238 2.176311 3.325841 4.348058 5.373225 5.267161 4.479068 3.414631 1.094434 6.722203 2.174497 3.918534 3.449141 2.575666 3.767066 4.782743 4.961579 0.000000 5.211006 4.237349 8.476485 8.965886 6.424235 4.916928 7.185281 4.052539 4.648297 2.168317 3.476843 2.647144 8.080768 7.345173 1.102287 8.331655 9.000014 9.122157 6.731300 6.960244 5.610003 2.388734 6.917447 0.000000 6.002491 3.037643 7.971185 9.718187 6.424092 4.924829 7.283865 4.495230 4.229556 2.171575 2.896738 3.286955 7.962656 7.764491 1.105225 8.783008 8.971711 9.359223 6.913023 6.694327 4.979296 3.530320 7.541155 1.790656 0.000000 6.001191 3.044909 7.857792 8.775042 6.422741 4.925585 6.939589 4.494575 4.231711 2.171654 2.899201 3.286089 7.567149 7.199206 1.105267 8.010208 8.355954 8.569086 6.994568 6.883565 4.982793 3.529028 7.016483 1.790698 1.772571 0.000000 7.435567 7.309481 2.876099 4.967541 4.770600 5.611607 3.463214 6.766585 5.626614 7.771751 6.757562 7.743232 2.175995 3.917464 9.067005 3.418473 1.093409 2.177196 5.491627 4.793368 5.003139 8.667136 5.011881 9.780680 9.615720 8.999539 0.000000 7.242164 8.433418 4.954896 2.929219 5.492561 6.234178 3.965057 6.991555 6.592557 8.242314 7.581961 7.942406 3.433034 3.451851 9.476385 2.183712 2.181682 1.093192 5.928916 5.970591 6.344941 8.650190 4.350552 9.977703 10.251057 9.347992 2.518523 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H10Cl4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.576478"
                                 y3="-2.929867"
                                 z3="1.543993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.760664"
                                 y3="1.936415"
                                 z3="-1.18928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.254496"
                                 y3="3.164208"
                                 z3="1.155655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="4.074371"
                                 y3="-1.945014"
                                 z3="-1.540065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.353859"
                                 y3="0.13364"
                                 z3="1.654957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.934141"
                                 y3="-0.202119"
                                 z3="0.905519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.533911"
                                 y3="0.387324"
                                 z3="0.717989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.452633"
                                 y3="-1.511031"
                                 z3="0.777312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.678934"
                                 y3="0.833308"
                                 z3="0.281003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.38244"
                                 y3="-0.766806"
                                 z3="-0.548657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.861109"
                                 y3="0.544404"
                                 z3="-0.418823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.639065"
                                 y3="-1.798918"
                                 z3="0.076051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.028455"
                                 y3="1.677861"
                                 z3="0.411041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.185047"
                                 y3="-0.715185"
                                 z3="0.100746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.658315"
                                 y3="-1.069544"
                                 z3="-1.303998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.266529"
                                 y3="-0.504157"
                                 z3="-0.770492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.11512"
                                 y3="1.891742"
                                 z3="-0.460213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.749472"
                                 y3="0.78564"
                                 z3="-1.065361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.608065"
                                 y3="-0.700714"
                                 z3="2.330555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.183621"
                                 y3="1.027139"
                                 z3="2.279124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.321184"
                                 y3="1.865056"
                                 z3="0.352077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.995132"
                                 y3="-2.831162"
                                 z3="0.010536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.833242"
                                 y3="-1.729749"
                                 z3="0.31212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.88545"
                                 y3="-2.147912"
                                 z3="-1.280168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.515875"
                                 y3="-0.522397"
                                 z3="-0.871859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.58049"
                                 y3="-0.752272"
                                 z3="-2.359885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.465181"
                                 y3="2.906941"
                                 z3="-0.666057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.594149"
                                 y3="0.930494"
                                 z3="-1.744042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 10 Cl 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">309.9617999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10Cl4/c1-8-4-14(18)10(7-13(8)17)5-9-6-11(15)2-3-12(9)16/h2-4,6-7H,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,17,12,5,14,9,10,7,6,16,13,11,8,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;;s2s9s10;s8s10;s3s7;s7;s10;s4s14;s13;s16s17;s5;s5;s9;s12;s14;s15;s15;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3299627 0.1767688 0.1402452</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= 10440 NPrTT= 50490 LenC2= 8792 LenP2D= 27048.</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= 232 RedAO= T EigKep= 4.68D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 214 215 216 216 216 MxSgAt= 28 MxSgA2= 28.</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">-2378.36950540229</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.42618264488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056677242584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.64237428851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216191643635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.65100155701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008627268500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66293411880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011932561785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66410017181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001166053015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66415123690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051065088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66416478683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013549930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66441444912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000249662290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66441416339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000285734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66441458156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000418172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66441485916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000277602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66441489438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66441489526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66441489539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2378.66441489545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-2378.66441490</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.370686388866e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.984735650856e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.554242802378e+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=371777696.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183238 IEndB=      183238 NGot=   402653184 MDV=    37200041</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200041 LenY=    37145776</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=  27028 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652668 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=371603072.</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= 27028 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.41D-14 1.15D-09 XBig12= 4.36D+02 6.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.41D-14 1.15D-09 XBig12= 7.28D+01 1.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.41D-14 1.15D-09 XBig12= 7.48D-01 8.12D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.41D-14 1.15D-09 XBig12= 8.49D-04 2.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.41D-14 1.15D-09 XBig12= 3.33D-07 4.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.41D-14 1.15D-09 XBig12= 3.30D-11 4.08D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.41D-14 1.15D-09 XBig12= 5.60D-15 5.62D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 426 with 87 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 185.46 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">212.292 -15.231 215.123 1.329 -0.634 128.973</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">334.845 -40.213 446.277 0.469 -5.514 233.467</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">PT1894.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Oct  6 19:57:58 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-100.71925 -100.71776 -100.71170 -100.71141 -9.98338 -9.98125 -9.98097 -9.97719 -9.95274 -9.94885 -9.94737 -9.93972 -9.93804 -9.93442 -9.93391 -9.93240 -9.92838 -9.90806 -9.19824 -9.19675 -9.19070 -9.19041 -7.02382 -7.02231 -7.01654 -7.01609 -7.01035 -7.01004 -7.00888 -7.00858 -7.00271 -7.00256 -7.00232 -7.00207 -0.83856 -0.83242 -0.80299 -0.80179 -0.76342 -0.75801 -0.74552 -0.71711 -0.67704 -0.67157 -0.66161 -0.62088 -0.58065 -0.56911 -0.54868 -0.52690 -0.47691 -0.46904 -0.46052 -0.45083 -0.42732 -0.42229 -0.40723 -0.40026 -0.39762 -0.39447 -0.39298 -0.37676 -0.36735 -0.35868 -0.35558 -0.34677 -0.33960 -0.33759 -0.32991 -0.32550 -0.32149 -0.28625 -0.28422 -0.28019 -0.27899 -0.27696 -0.27653 -0.25233 -0.24099 -0.22696 -0.22368</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.07114 -0.06713 -0.05925 -0.05394 -0.03183 -0.03075 -0.02287 -0.02243 0.06263 0.07276 0.09019 0.10710 0.11371 0.11828 0.12309 0.12743 0.13569 0.14025 0.14947 0.15140 0.16390 0.16631 0.16872 0.17790 0.19698 0.19960 0.21776 0.22278 0.23215 0.23686 0.24247 0.25876 0.26703 0.27781 0.29020 0.29328 0.30629 0.32044 0.32605 0.33338 0.33578 0.33690 0.34379 0.34838 0.35701 0.35925 0.36833 0.37070 0.37654 0.38269 0.38403 0.39525 0.39924 0.40607 0.40872 0.41599 0.42117 0.43582 0.44720 0.47138 0.48633 0.49434 0.50816 0.51587 0.51736 0.52033 0.53233 0.54896 0.56220 0.58163 0.59473 0.60304 0.61331 0.63105 0.65825 0.65897 0.67955 0.68343 0.68719 0.68872 0.70568 0.71040 0.71897 0.72810 0.74583 0.75939 0.78143 0.79003 0.82818 0.84940 0.86634 0.88736 0.88951 0.91842 0.93382 0.95586 0.96316 0.98027 1.01568 1.02631 1.03242 1.04731 1.05610 1.09173 1.09923 1.10645 1.11824 1.14919 1.16182 1.16798 1.19772 1.27402 1.27793 1.32539 1.35192 1.39902 1.41985 5.86650 5.87076 5.87649 5.88118 5.89488 5.89734 5.89945 5.90384 5.90630 5.92186 5.92906 5.93757 8.79219 8.81578 8.84309 8.85498 22.22633 22.32725 22.48623 22.51521 22.55315 22.57910 22.61024 22.63207 22.65278 22.65599 22.66289 22.68322 22.75503 22.78426 217.69438 217.72143 217.74970 217.76028</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.064348 -0.047440 -0.059434 -0.049259 -0.747240 0.667033 0.659519 -0.374082 -0.357546 0.550870 -0.311550 -0.409043 -0.370400 -0.335181 -0.793555 -0.110204 -0.201364 -0.229726 0.256886 0.256124 0.277201 0.264130 0.278300 0.226183 0.248911 0.249551 0.261900 0.263761</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl Cl Cl C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.064348 -0.047440 -0.059434 -0.049259 -0.234229 0.667033 0.659519 -0.374082 -0.080344 0.550870 -0.311550 -0.144913 -0.370400 -0.056880 -0.068911 -0.110204 0.060536 0.034035</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">-2.71493538e-01 -1.37746251e-02 -6.63699565e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.12292374e+02 -1.52306678e+01 2.15123307e+02 1.32923225e+00 -6.33794362e-01 1.28972861e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.7214 -0.0017 -0.0009 0.0013 5.0856 6.4401 14.0231 31.1114 39.6695</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">13.9918 31.1073 39.6653 75.7367 90.7557 122.2106 132.1717 140.0734 168.6751 204.8701 215.1753 239.4310 250.2130 298.5598 307.8327 308.8155 322.3313 347.8958 414.3605 431.9111 442.1851 474.2767 487.6649 496.4817 503.8345 547.7039 569.0766 630.3781 676.7295 692.7679 700.6746 726.4937 786.5177 809.7512 855.5505 870.8563 895.0118 904.6512 917.2545 932.2291 945.9441 1004.2616 1012.5615 1043.7918 1045.7926 1083.4946 1126.2785 1160.9903 1190.6868 1200.5878 1239.1085 1260.1533 1270.5083 1312.6624 1348.5217 1370.4751 1372.1420 1383.8260 1402.7296 1449.8121 1460.5487 1467.3202 1470.1864 1478.5189 1551.5587 1564.3832 1596.2986 1610.2746 2987.9205 3025.9999 3067.8828 3084.8119 3099.8225 3157.7449 3159.1603 3162.4541 3164.0245 3183.3737</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">19.6442 9.3506 6.0118 9.2943 10.0350 1.1519 9.9246 4.4914 8.1129 7.6129 5.3830 4.8939 4.5951 7.2481 21.1040 24.0938 3.2707 6.5629 3.2221 3.5913 2.9944 4.3267 5.2726 5.4264 4.5198 5.7656 5.6403 5.6439 5.8812 6.9705 3.9366 4.8871 3.8747 1.3611 4.1876 1.3808 1.3808 2.5687 2.7181 1.8541 1.3516 1.4663 6.0417 3.6302 1.5193 2.0053 1.6422 1.2960 1.6172 2.3861 5.6973 1.2484 1.2650 1.3968 3.8412 7.7003 7.4848 3.3845 1.2339 2.4280 1.0447 1.4903 1.4242 1.4090 5.7361 6.5363 8.1581 8.4277 1.0370 1.0597 1.0973 1.1019 1.0999 1.0931 1.0923 1.0928 1.0890 1.0980</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0023 0.0053 0.0056 0.0314 0.0487 0.0101 0.1021 0.0519 0.1360 0.1883 0.1468 0.1653 0.1695 0.3807 1.1783 1.3538 0.2002 0.4680 0.3259 0.3947 0.3450 0.5734 0.7388 0.7881 0.6760 1.0190 1.0762 1.3214 1.5869 1.9710 1.1387 1.5197 1.4122 0.5258 1.8059 0.6170 0.6517 1.2386 1.3474 0.9494 0.7125 0.8713 3.6497 2.3303 0.9790 1.3870 1.2273 1.0293 1.3508 2.0264 5.1539 1.1680 1.2031 1.4180 4.1156 8.5212 8.3028 3.8186 1.4305 3.0069 1.3130 1.8905 1.8137 1.8148 8.1358 9.4248 12.2481 12.8754 5.4547 5.7172 6.0849 6.1781 6.2268 6.4220 6.4232 6.4393 6.4232 6.5556</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.0010 0.0797 0.2928 1.0731 1.0129 0.6276 0.0233 0.1233 0.0398 3.8335 1.9185 0.3187 0.9974 0.6430 0.0699 0.1162 3.5316 0.8350 4.5684 4.5615 8.6154 2.5336 24.5127 21.0650 31.5093 2.5955 0.8970 1.5265 0.8973 2.4479 0.5341 8.6408 13.8437 39.9207 19.8525 7.7701 16.1756 17.7002 6.0439 22.1666 0.6179 20.1580 76.9303 110.0072 9.7666 33.5172 3.7091 0.8351 3.1448 7.1177 0.2028 4.4736 2.0348 5.5621 25.4847 9.5117 2.3952 12.7915 13.7667 92.9460 15.3757 25.0800 68.0203 12.5436 3.1972 8.6328 11.7834 0.5922 18.0080 9.2182 11.3584 3.0895 15.5911 0.6166 0.0475 2.2911 0.4209 1.7479</array>
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