<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000033726</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.4514"
                        y3="-2.7602"
                        z3="-1.1605"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.7572"
                        y3="0.6802"
                        z3="1.3197"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.6905"
                        y3="-0.2902"
                        z3="0.1105"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.7000"
                        y3="-0.4829"
                        z3="0.0680"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.2197"
                        y3="0.9951"
                        z3="-0.1553"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.5568"
                        y3="0.5766"
                        z3="-0.2319"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.3425"
                        y3="2.0500"
                        z3="-0.4557"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0364"
                        y3="1.8405"
                        z3="-0.4931"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5675"
                        y3="-1.3454"
                        z3="0.4105"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.3037"
                        y3="-1.8284"
                        z3="0.3429"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6102"
                        y3="1.1877"
                        z3="-0.1128"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.0379"
                        y3="0.3851"
                        z3="-0.2783"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9463"
                        y3="-1.1361"
                        z3="0.4485"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.4666"
                        y3="0.1280"
                        z3="0.1875"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.7271"
                        y3="3.0466"
                        z3="-0.6628"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.6910"
                        y3="2.6764"
                        z3="-0.7262"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.2324"
                        y3="-2.3586"
                        z3="0.6056"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.2928"
                        y3="-1.7734"
                        z3="0.8043"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.7310"
                        y3="-2.4184"
                        z3="1.0632"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.0391"
                        y3="2.1671"
                        z3="-0.3139"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.3572"
                        y3="-0.5931"
                        z3="-0.6452"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.4891"
                        y3="1.1095"
                        z3="-0.9664"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.6147"
                        y3="-1.9611"
                        z3="0.6777"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.5401"
                        y3="0.2900"
                        z3="0.2161"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C 12 H 10 Cl 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.0343999999999</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/C12H10Cl2/c13-7-10-6-5-9-3-1-2-4-11(9)12(10)8-14/h1-6H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,9,7,8,12,10,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24ClClC3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s5;s2s6;s9;s11s13;s7;s8;s9;s10;s10;s11;s12;s12;s13;s14;/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-28171.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=000033726.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000033726</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 35 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="24">34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">10 12 4 5 9 6 10 7 11 8 12 8 15 16 13 17 18 19 14 20 21 22 14 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.7749 1.7771 1.4044 1.4152 1.4045 1.3952 1.5001 1.4045 1.4044 1.3916 1.4941 1.3952 1.0881 1.087 1.3951 1.0849 1.0928 1.0931 1.3952 1.0879 1.0924 1.0963 1.3917 1.0862 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 13 1 1 1 4 4 18 5 5 14 2 2 2 6 6 21 9 9 14 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">5 9 9 6 10 10 7 11 11 8 12 12 8 15 15 7 16 16 13 17 17 4 18 19 18 19 19 14 20 20 6 21 22 21 22 22 14 23 23 13 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">119.2862 121.4405 119.2733 120.6854 121.0616 118.2531 119.261 119.2823 121.4568 120.027 121.2041 118.7688 120.6786 120.5224 118.799 120.0619 120.8966 119.0414 120.6792 123.1761 116.1351 110.4348 107.9829 108.5652 113.3577 113.2045 102.8937 120.6698 120.5431 118.7871 110.6108 109.414 106.744 114.5142 110.0465 105.1044 120.0433 119.9962 119.9599 120.052 119.9411 120.0068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 3 6 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 4 8 8 8 5 5 15 15 3 3 17 17 5 5 20 20 9 9 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">6 10 6 10 7 11 7 11 13 17 13 17 8 12 8 12 1 18 19 1 18 19 8 15 8 15 14 20 14 20 7 16 7 16 2 21 22 2 21 22 6 16 6 16 14 23 14 23 13 24 13 24 11 24 11 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-0.0193 179.9902 -179.9922 0.0173 0.0058 -179.9989 179.9792 -0.0255 -179.9959 1.1721 0.0313 -178.8007 0.0114 -179.91 -179.9978 0.0808 -89.9938 148.6885 31.971 90.0155 -31.3022 -148.0198 0.0157 179.9637 -179.9795 -0.0314 0.0007 179.9899 179.9958 -0.015 0.0102 -179.8704 179.9335 0.0529 89.9287 -34.2525 -152.3689 -89.9938 145.8251 27.7086 -0.0238 179.859 -179.9728 -0.09 -0.0118 -179.7473 178.8993 -0.8362 0.019 179.934 -179.9703 -0.0554 -0.0135 -179.9285 179.7221 -0.1929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">133</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 31198 LenC2= 5785 LenP2D= 19345.</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= 176 RedAO= T EigKep= 3.44D-04 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 133</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="66">0.00752 0.00839 0.01580 0.01712 0.01880 0.01994 0.02001 0.02052 0.02089 0.02093 0.02099 0.02103 0.02164 0.02169 0.02174 0.02181 0.02205 0.04918 0.06924 0.07211 0.07423 0.11861 0.14983 0.15998 0.15999 0.16000 0.16000 0.16001 0.16017 0.16066 0.16125 0.18082 0.21840 0.22008 0.22351 0.22459 0.22780 0.24406 0.24610 0.24948 0.25034 0.28094 0.29316 0.32467 0.33367 0.34162 0.34518 0.34577 0.34796 0.35039 0.35076 0.35188 0.35261 0.35375 0.35734 0.39316 0.41574 0.42051 0.43524 0.43760 0.45318 0.45677 0.45812 0.46444 0.46923 0.53581</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.18172398D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00174463 0.00000173 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000163 0.00000075 0.00000075</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="123">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="123">3.64754 3.64639 2.73454 2.74031 2.71438 2.67232 2.83194 2.70673 2.70923 2.70846 2.83486 2.63033 2.07137 2.07079 2.63916 2.06714 2.07231 2.07353 2.63623 2.07177 2.07577 2.07547 2.70307 2.06989 2.06958 2.08185 2.14133 2.05992 2.09064 2.10074 2.09149 2.08131 2.08897 2.11290 2.09402 2.12631 2.06269 2.10461 2.07645 2.10208 2.11251 2.07188 2.09878 2.11290 2.09245 2.07741 1.94760 1.81366 1.81008 1.98016 1.98257 1.91500 2.10793 2.07171 2.10354 1.95122 1.81068 1.80608 1.99235 1.96021 1.92885 2.10535 2.09230 2.08551 2.09100 2.10238 2.08978 0.05369 -3.06092 -3.07304 0.09554 -0.01719 3.12947 3.11022 -0.02630 -3.13551 0.03782 0.02078 -3.08908 -0.05558 3.06638 3.05917 -0.10205 -1.50893 2.73265 0.52970 1.65966 -0.38194 -2.58490 -0.01770 3.13401 3.11875 -0.01272 0.01265 -3.13322 -3.12378 0.01353 0.02069 -3.11654 -3.10198 0.04397 1.44184 -0.60668 -2.81996 -1.71904 2.51562 0.30234 0.01647 -3.12955 -3.13539 0.00177 -0.00122 -3.13359 3.10891 -0.02347 0.00732 3.14034 -3.12991 0.00311 -0.01326 3.13684 3.11915 -0.01393</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="123">-0.00005 -0.00007 -0.00014 0.00014 -0.00011 0.00035 0.00002 -0.00003 -0.00001 -0.00002 0.00008 0.00008 0.00001 0.00002 0.00010 0.00006 -0.00002 0.00008 0.00011 0.00001 0.00003 0.00003 -0.00001 0.00002 0.00002 0.00007 -0.00012 0.00004 -0.00002 -0.00028 0.00030 -0.00004 -0.00004 0.00008 -0.00008 0.00022 -0.00014 0.00001 0.00004 -0.00005 0.00006 0.00004 -0.00010 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00007 -0.00001 -0.00007 0.00000 0.00004 -0.00003 -0.00002 0.00003 0.00001 0.00008 -0.00002 -0.00009 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 -0.00002 -0.00004 -0.00003 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00004 0.00001 0.00003 -0.00005 0.00000 0.00001 -0.00007 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00006 -0.00003 0.00004 0.00003 -0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="123">0.00023 0.00027 -0.00009 -0.00008 -0.00003 0.00003 -0.00003 0.00004 0.00002 0.00008 0.00006 -0.00003 0.00000 0.00000 -0.00005 0.00005 -0.00004 0.00001 -0.00004 0.00001 0.00000 -0.00002 0.00008 -0.00001 -0.00001 0.00006 -0.00014 0.00008 -0.00002 -0.00033 0.00036 -0.00001 -0.00003 0.00004 -0.00003 0.00015 -0.00013 -0.00002 -0.00009 0.00011 0.00001 -0.00014 0.00013 -0.00005 -0.00019 0.00024 -0.00001 -0.00012 -0.00017 0.00007 -0.00014 0.00035 -0.00001 -0.00010 0.00011 0.00018 -0.00002 -0.00038 -0.00002 -0.00003 0.00025 0.00000 0.00004 -0.00005 0.00000 0.00007 -0.00007 0.00025 -0.00020 0.00039 -0.00006 -0.00020 -0.00003 -0.00033 -0.00016 0.00005 -0.00004 0.00018 0.00010 -0.00003 -0.00057 0.00041 -0.00013 0.00015 0.00025 -0.00017 -0.00030 -0.00020 -0.00061 -0.00008 -0.00007 -0.00026 -0.00024 0.00003 0.00006 0.00021 0.00024 -0.00026 -0.00008 0.00026 0.00043 0.00064 0.00055 0.00026 0.00011 0.00002 -0.00027 0.00031 0.00013 0.00029 0.00012 -0.00008 -0.00001 0.00000 0.00007 0.00007 0.00009 0.00004 0.00005 -0.00005 -0.00006 -0.00012 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="123">-0.00101 -0.00114 -0.00024 0.00032 -0.00026 0.00058 0.00012 -0.00022 -0.00014 -0.00030 0.00008 0.00024 0.00000 0.00003 0.00030 0.00003 0.00001 0.00019 0.00029 -0.00002 0.00006 0.00012 -0.00027 0.00003 0.00005 0.00016 -0.00020 0.00004 0.00002 -0.00034 0.00033 -0.00016 -0.00006 0.00022 -0.00021 0.00048 -0.00028 0.00005 0.00045 -0.00050 0.00020 0.00059 -0.00079 0.00002 0.00052 -0.00052 0.00001 0.00085 0.00026 0.00036 0.00005 -0.00147 0.00000 0.00045 -0.00045 -0.00032 0.00074 0.00079 0.00056 -0.00031 -0.00137 -0.00002 -0.00034 0.00037 0.00004 -0.00045 0.00041 -0.00132 -0.00177 -0.00205 -0.00250 0.00064 0.00022 0.00133 0.00091 0.00012 -0.00054 -0.00060 -0.00126 0.00121 0.00076 0.00164 0.00119 -0.00112 -0.00245 -0.00076 -0.00156 -0.00289 -0.00120 0.00016 0.00055 0.00059 0.00097 -0.00057 -0.00054 -0.00100 -0.00097 -0.00040 -0.00067 0.00003 -0.00024 0.00116 0.00006 0.00175 0.00071 -0.00039 0.00130 -0.00029 -0.00002 -0.00068 -0.00041 -0.00007 -0.00051 0.00060 0.00017 -0.00011 -0.00013 -0.00015 -0.00016 0.00044 0.00046 0.00087 0.00089</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="123">-0.00078 -0.00087 -0.00032 0.00024 -0.00029 0.00061 0.00009 -0.00018 -0.00012 -0.00022 0.00014 0.00020 0.00000 0.00003 0.00024 0.00007 -0.00003 0.00020 0.00025 -0.00001 0.00006 0.00009 -0.00020 0.00002 0.00004 0.00022 -0.00033 0.00012 0.00000 -0.00067 0.00069 -0.00017 -0.00009 0.00026 -0.00024 0.00062 -0.00041 0.00003 0.00036 -0.00039 0.00021 0.00045 -0.00066 -0.00003 0.00033 -0.00028 0.00000 0.00074 0.00009 0.00042 -0.00010 -0.00112 -0.00001 0.00035 -0.00034 -0.00014 0.00071 0.00041 0.00054 -0.00034 -0.00112 -0.00002 -0.00030 0.00032 0.00004 -0.00038 0.00034 -0.00107 -0.00196 -0.00167 -0.00256 0.00044 0.00019 0.00100 0.00076 0.00017 -0.00057 -0.00042 -0.00117 0.00118 0.00019 0.00205 0.00106 -0.00097 -0.00220 -0.00093 -0.00186 -0.00309 -0.00181 0.00008 0.00048 0.00033 0.00073 -0.00054 -0.00048 -0.00079 -0.00073 -0.00066 -0.00075 0.00029 0.00020 0.00180 0.00061 0.00200 0.00082 -0.00037 0.00103 0.00002 0.00011 -0.00038 -0.00029 -0.00015 -0.00052 0.00060 0.00023 -0.00004 -0.00004 -0.00011 -0.00011 0.00039 0.00040 0.00076 0.00076</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="123">3.64676 3.64552 2.73422 2.74055 2.71409 2.67293 2.83203 2.70655 2.70911 2.70825 2.83500 2.63054 2.07138 2.07082 2.63940 2.06722 2.07229 2.07373 2.63649 2.07175 2.07583 2.07557 2.70288 2.06991 2.06962 2.08207 2.14100 2.06004 2.09064 2.10007 2.09218 2.08114 2.08888 2.11316 2.09379 2.12694 2.06228 2.10464 2.07681 2.10169 2.11272 2.07233 2.09812 2.11287 2.09277 2.07713 1.94760 1.81440 1.81016 1.98059 1.98247 1.91388 2.10792 2.07205 2.10321 1.95108 1.81139 1.80649 1.99289 1.95987 1.92773 2.10533 2.09200 2.08583 2.09104 2.10200 2.09011 0.05262 -3.06288 -3.07470 0.09298 -0.01676 3.12966 3.11123 -0.02555 -3.13534 0.03725 0.02036 -3.09024 -0.05440 3.06657 3.06122 -0.10099 -1.50991 2.73045 0.52877 1.65780 -0.38503 -2.58671 -0.01762 3.13449 3.11908 -0.01199 0.01211 -3.13370 -3.12457 0.01280 0.02003 -3.11729 -3.10170 0.04416 1.44364 -0.60607 -2.81796 -1.71822 2.51526 0.30337 0.01649 -3.12943 -3.13577 0.00149 -0.00137 -3.13411 3.10950 -0.02324 0.00728 3.14030 -3.13002 0.00300 -0.01286 3.13724 3.11991 -0.01317</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">0.000349 0.000070 0.006445 0.001745</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">-1.542585e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">10 12 4 5 9 6 10 7 11 8 12 8 15 16 13 17 18 19 14 20 21 22 14 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.9302 1.9296 1.4471 1.4501 1.4364 1.4141 1.4986 1.4323 1.4337 1.4333 1.5001 1.3919 1.0961 1.0958 1.3966 1.0939 1.0966 1.0973 1.395 1.0963 1.0985 1.0983 1.4304 1.0953 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-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 =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 13 1 1 1 4 4 18 5 5 14 2 2 2 6 6 21 9 9 14 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">5 9 9 6 10 10 7 11 11 8 12 12 8 15 15 7 16 16 13 17 17 4 18 19 18 19 19 14 20 20 6 21 22 21 22 22 14 23 23 13 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">119.2811 122.6891 118.0246 119.7849 120.3635 119.8336 119.2501 119.6892 121.06 119.9788 121.8286 118.1834 120.5854 118.9716 120.4405 121.038 118.7101 120.2515 121.0602 119.8883 119.027 111.589 103.9149 103.7098 113.4549 113.5927 109.7216 120.7753 118.7 120.5242 111.7967 103.7442 103.4805 114.1532 112.3119 110.5149 120.6274 119.8797 119.4908 119.8053 120.4573 119.7355</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 3 6 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 4 8 8 8 5 5 15 15 3 3 17 17 5 5 20 20 9 9 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">6 10 6 10 7 11 7 11 13 17 13 17 8 12 8 12 1 18 19 1 18 19 8 15 8 15 14 20 14 20 7 16 7 16 2 21 22 2 21 22 6 16 6 16 14 23 14 23 13 24 13 24 11 24 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">3.076 -175.3778 -176.072 5.4741 -0.9851 179.3052 178.2026 -1.5071 -179.6515 2.1672 1.1903 -176.991 -3.1846 175.6909 175.2775 -5.847 -86.4555 156.5693 30.3494 95.0915 -21.8838 -148.1036 -1.0144 179.5656 178.6913 -0.7287 0.725 -179.5203 -178.9794 0.7753 1.1855 -178.5647 -177.7306 2.5192 82.6115 -34.7603 -161.5719 -98.4935 144.1346 17.3231 0.9438 -179.3098 -179.6447 0.1017 -0.0696 -179.5415 178.1271 -1.3447 0.4194 179.9285 -179.3309 0.1782 -0.7595 179.7278 178.7143</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-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 =   -0.0001|-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 =    0.0001|-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</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="-1.4514"
                                 y3="-2.7602"
                                 z3="-1.1605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.7572"
                                 y3="0.6802"
                                 z3="1.3197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.6905"
                                 y3="-0.2902"
                                 z3="0.1105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.7000"
                                 y3="-0.4829"
                                 z3="0.0680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.2197"
                                 y3="0.9951"
                                 z3="-0.1553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.5568"
                                 y3="0.5766"
                                 z3="-0.2319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.3425"
                                 y3="2.0500"
                                 z3="-0.4557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.0364"
                                 y3="1.8405"
                                 z3="-0.4931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.5675"
                                 y3="-1.3454"
                                 z3="0.4105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.3037"
                                 y3="-1.8284"
                                 z3="0.3429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.6102"
                                 y3="1.1877"
                                 z3="-0.1128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.0379"
                                 y3="0.3851"
                                 z3="-0.2783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.9463"
                                 y3="-1.1361"
                                 z3="0.4485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.4666"
                                 y3="0.1280"
                                 z3="0.1875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.7271"
                                 y3="3.0466"
                                 z3="-0.6628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.6910"
                                 y3="2.6764"
                                 z3="-0.7262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.2324"
                                 y3="-2.3586"
                                 z3="0.6056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.2928"
                                 y3="-1.7734"
                                 z3="0.8043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.7310"
                                 y3="-2.4184"
                                 z3="1.0632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.0391"
                                 y3="2.1671"
                                 z3="-0.3139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.3572"
                                 y3="-0.5931"
                                 z3="-0.6452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.4891"
                                 y3="1.1095"
                                 z3="-0.9664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.6147"
                                 y3="-1.9611"
                                 z3="0.6777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.5401"
                                 y3="0.2900"
                                 z3="0.2161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 Cl 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.0343999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10Cl2/c13-7-10-6-5-9-3-1-2-4-11(9)12(10)8-14/h1-6H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,9,7,8,12,10,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24ClClC3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s5;s2s6;s9;s11s13;s7;s8;s9;s10;s10;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 4.827469 0.000000 3.507717 4.710189 0.000000 2.694422 3.502289 1.404432 0.000000 4.716723 5.200415 1.415167 2.433022 0.000000 3.465204 2.694430 2.432887 1.395201 2.808908 0.000000 5.181973 4.672894 2.432740 2.788665 1.404469 2.414194 0.000000 4.667343 3.469192 2.808273 2.413749 2.432858 1.391576 1.395226 0.000000 3.685574 5.769067 1.404484 2.450055 2.432907 3.723978 3.712098 4.212689 0.000000 1.774902 3.642372 2.529210 1.500131 3.819411 2.485655 4.288324 3.772423 2.912327 0.000000 5.760224 6.546250 2.432961 3.712279 1.404418 4.213255 2.450225 3.724039 2.788846 4.962170 0.000000 3.631552 1.777099 3.808958 2.517762 4.302835 1.494149 3.772329 2.484015 4.967775 2.879743 5.707240 0.000000 4.956445 6.999632 2.432781 3.723836 2.808511 4.865614 4.212907 5.060500 1.395113 4.307311 2.414139 6.217149 0.000000 5.860506 7.332809 2.808478 4.212842 2.432680 5.060799 3.723948 4.865479 2.413963 5.158237 1.395194 6.526223 1.391683 0.000000 6.221936 5.444181 3.425429 3.876603 2.169992 3.391574 1.088126 2.143224 4.598686 5.375984 2.702605 4.626732 4.863622 4.092199 0.000000 5.459180 3.526996 3.895167 3.404998 3.409527 2.161366 2.144917 1.086998 5.299508 4.646095 4.592691 2.695331 6.117158 5.824949 2.447095 0.000000 3.237773 5.885606 2.194780 2.746167 3.438958 4.134784 4.621042 4.897656 1.084864 2.604213 3.871779 5.152148 2.111076 3.368922 5.574976 5.972536 0.000000 2.354181 2.903491 3.403134 2.178196 4.574175 2.671686 4.811527 4.040057 3.903867 1.092810 5.800741 2.527117 5.289699 6.096429 5.874060 4.743977 3.578963 0.000000 2.362339 4.338779 2.730849 2.176590 4.116061 3.365896 4.840047 4.544620 2.619246 1.093123 5.054755 3.870533 3.942675 4.987068 5.913658 5.484573 2.016907 1.709466 0.000000 6.720090 7.146273 3.425545 4.598828 2.170013 4.864022 2.702864 4.092491 3.876599 5.937619 1.087943 6.332987 3.391312 2.142916 2.498118 4.775272 4.958992 6.723620 6.094003 0.000000 2.931541 2.375316 4.128766 2.753454 4.869332 2.186425 4.550788 3.366253 5.092458 2.592136 6.250165 1.092448 6.420681 6.912136 5.470762 3.670479 5.074044 2.151071 3.625917 6.974318 0.000000 4.377725 2.341459 4.537392 3.374137 4.779515 2.134773 3.978255 2.602712 5.787192 3.888637 6.159238 1.096275 6.961252 7.118749 4.649825 2.397089 6.065597 3.588541 4.916551 6.645425 1.737646 0.000000 5.448202 7.857069 3.415343 4.601461 3.894744 5.831956 5.299133 6.120103 2.154416 4.931568 3.398360 7.118685 1.086239 2.150946 5.933990 7.185248 2.416311 5.911837 4.386666 4.284463 7.226955 7.911740 0.000000 6.862712 8.379462 3.894509 5.298864 3.414698 6.120052 4.600952 5.831326 3.398334 6.217210 2.153730 7.594706 2.151272 1.086031 4.786468 6.738653 4.255311 7.161852 5.986443 2.461180 7.993063 8.157079 2.477275 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7851834 0.4021669 0.2993332</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-9.92475 -9.92104 -9.92004 -9.91299 -9.91235 -9.91066 -9.91042 -9.91001 -9.90950 -9.17423 -9.17416 -6.99974 -6.99970 -6.98602 -6.98594 -6.98585 -6.98580 -0.83290 -0.80355 -0.79827 -0.76145 -0.72162 -0.69863 -0.67108 -0.63087 -0.60837 -0.57711 -0.55340 -0.53770 -0.48548 -0.47047 -0.45866 -0.42723 -0.41645 -0.40726 -0.40227 -0.39352 -0.38837 -0.37866 -0.37312 -0.36039 -0.35897 -0.34220 -0.31062 -0.30741 -0.30241 -0.27032 -0.26192 -0.26146 -0.25303 -0.24990 -0.23515 -0.20162</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.08745 -0.05132 -0.02817 0.01179 0.02648 0.05335 0.08758 0.09951 0.10311 0.11594 0.12068 0.13393 0.13648 0.14604 0.14685 0.15465 0.16192 0.16741 0.20238 0.21288 0.21818 0.22133 0.23534 0.23990 0.24701 0.26277 0.26754 0.27422 0.28718 0.29958 0.31434 0.32517 0.33518 0.33696 0.35350 0.36042 0.36489 0.36630 0.37539 0.38133 0.38973 0.40023 0.40272 0.40889 0.41152 0.42146 0.43474 0.44969 0.46093 0.46496 0.46739 0.49658 0.50726 0.51781 0.53972 0.58961 0.59202 0.59737 0.60762 0.62050 0.63105 0.65894 0.67491 0.68832 0.70308 0.71378 0.72048 0.73063 0.74293 0.74931 0.79241 0.81800 0.83241 0.87569 0.91697 0.93835 0.96531 0.98210 0.99093 0.99741 1.01663 1.05689 1.06136 1.08585 1.12296 1.13276 1.14922 1.16810 1.18338 1.20796 1.24023 1.26421 1.30387 1.37556 1.43207 1.47059 5.90426 5.90592 5.90932 5.91296 5.91373 5.92275 8.65795 8.77551 22.26266 22.47130 22.56366 22.57515 22.58523 22.61013 22.62708 22.67724 22.69654 22.74566 22.78290 22.83851 217.53537 217.67327</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="176">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            delimiter="|"
                            dictRef="x:label"
                            size="176">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="176">0.74381 1.22406 0.97387 1.01172 1.08079 0.92473 1.80290 1.79767 1.78815 0.22750 0.22794 0.22842 0.92333 0.85638 0.73926 0.96123 0.85973 0.62962 0.74382 1.22406 0.97381 1.01190 1.08112 0.92305 1.79993 1.80237 1.78638 0.22784 0.22751 0.22855 0.88422 0.91710 0.71682 0.91585 0.94712 0.59075 1.17425 0.81369 0.75751 0.41057 0.93688 0.92727 0.79376 -0.06612 -0.16625 0.18460 1.17430 0.81375 0.75261 0.38068 0.92973 0.89149 0.79618 -0.12295 -0.09055 0.19917 1.17427 0.81376 0.76041 0.38022 0.94148 0.92370 0.78792 -0.11742 -0.28527 0.17318 1.17432 0.81387 0.75587 0.35349 0.89667 0.93009 0.79322 -0.20811 -0.15682 0.20315 1.17435 0.81396 0.75307 0.55808 0.93268 0.93240 0.76486 0.15851 0.15121 0.23546 1.17434 0.81399 0.75262 0.53731 0.93858 0.92762 0.77234 0.12754 0.12124 0.23852 1.17432 0.81396 0.75204 0.54517 0.93128 0.93704 0.77029 0.04384 0.16437 0.24039 1.17422 0.81405 0.71364 0.93774 0.98707 0.88232 0.81399 0.34310 0.15072 0.12472 1.17434 0.81397 0.75304 0.54513 0.92499 0.93770 0.76822 0.06945 0.21110 0.24301 1.17424 0.81405 0.71716 0.92156 0.89729 0.99217 0.79044 0.13737 0.35492 0.11018 1.17437 0.81407 0.75523 0.52217 0.93634 0.92891 0.76243 0.06386 0.08339 0.23473 1.17437 0.81411 0.75562 0.51710 0.94902 0.91594 0.76338 0.15134 -0.02440 0.22547 0.51918 0.23581 0.51957 0.23304 0.52191 0.23486 0.51449 0.16174 0.51558 0.19547 0.51963 0.23444 0.51331 0.18069 0.51414 0.19685 0.52030 0.24323 0.52026 0.24291</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7381 0.9518 -0.1421</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9867</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.3470 -90.9437 -100.1300</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5887 4.7863 -8.0069</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.7932 3.1966 -5.9898 -0.5887 4.7863 -8.0069</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">166.6161 69.7003 -3.3456 52.7117 14.4504 -17.8700 33.7243 13.2899 4.2159 5.7559</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3039.4037 -1391.3440 -391.4076 -18.7532 149.5104 -60.0609 -116.3074 51.3904 -57.3100 -724.3247 -608.8666 -302.4754 -59.7850 18.5002 -11.9477</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.421819"
                                 y3="-3.004787"
                                 z3="-1.054888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.955025"
                                 y3="0.511636"
                                 z3="1.332081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.695373"
                                 y3="-0.306781"
                                 z3="0.122639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.739388"
                                 y3="-0.493269"
                                 z3="0.096913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.24426"
                                 y3="1.009739"
                                 z3="-0.138731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.582442"
                                 y3="0.589273"
                                 z3="-0.245331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.354964"
                                 y3="2.092061"
                                 z3="-0.437606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.019798"
                                 y3="1.882926"
                                 z3="-0.498548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.612838"
                                 y3="-1.381424"
                                 z3="0.380718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.337917"
                                 y3="-1.817114"
                                 z3="0.464336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.663691"
                                 y3="1.207632"
                                 z3="-0.100725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.06745"
                                 y3="0.424006"
                                 z3="-0.379013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.99179"
                                 y3="-1.161512"
                                 z3="0.404642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.525589"
                                 y3="0.144685"
                                 z3="0.170195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.774313"
                                 y3="3.086862"
                                 z3="-0.627353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.694298"
                                 y3="2.712475"
                                 z3="-0.738768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.234516"
                                 y3="-2.396475"
                                 z3="0.532789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.378901"
                                 y3="-1.746867"
                                 z3="0.801965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.747059"
                                 y3="-2.377211"
                                 z3="1.199974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.060672"
                                 y3="2.211322"
                                 z3="-0.29297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.376744"
                                 y3="-0.549127"
                                 z3="-0.783916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.528416"
                                 y3="1.242034"
                                 z3="-0.948739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.674299"
                                 y3="-1.996587"
                                 z3="0.59594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.609151"
                                 y3="0.301501"
                                 z3="0.196798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 Cl 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.0343999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10Cl2/c13-7-10-6-5-9-3-1-2-4-11(9)12(10)8-14/h1-6H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,9,7,8,12,10,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24ClClC3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s5;s2s6;s9;s11s13;s7;s8;s9;s10;s10;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 4.947725 0.000000 3.626059 4.874295 0.000000 2.846064 3.588286 1.447058 0.000000 4.905481 5.426229 1.450110 2.499884 0.000000 3.687608 2.850159 2.475229 1.414132 2.859790 0.000000 5.432850 4.919912 2.486805 2.857840 1.432339 2.459448 0.000000 4.935673 3.721182 2.850000 2.465666 2.453137 1.433257 1.391913 0.000000 3.728997 5.957337 1.436386 2.530283 2.474538 3.805969 3.783782 4.284841 0.000000 1.930193 3.609059 2.555803 1.498600 3.875878 2.520738 4.354422 3.836488 2.983919 0.000000 5.945275 6.807697 2.493515 3.809603 1.433663 4.293358 2.495181 3.765950 2.835364 5.047895 0.000000 3.862839 1.929589 3.865817 2.547111 4.357942 1.500144 3.807723 2.517064 5.073644 2.953835 5.791156 0.000000 5.000783 7.205400 2.466499 3.803016 2.839620 4.940780 4.271764 5.116365 1.396582 4.379468 2.444563 6.312081 0.000000 5.991398 7.579196 2.866392 4.313048 2.459312 5.144152 3.770220 4.912152 2.456001 5.252510 1.395035 6.621768 1.430404 0.000000 6.489528 5.730428 3.476426 3.953883 2.184958 3.455168 1.096123 2.164460 4.656706 5.449980 2.716356 4.680985 4.902132 4.106338 0.000000 5.732474 3.773989 3.945688 3.447754 3.448837 2.182653 2.162195 1.095813 5.380558 4.700174 4.654430 2.692964 6.186645 5.887867 2.499324 0.000000 3.153867 6.002275 2.196752 2.776414 3.471791 4.177968 4.675708 4.945590 1.093885 2.637756 3.928546 5.224309 2.151643 3.440638 5.623585 6.024631 0.000000 2.438497 2.804643 3.462151 2.180965 4.648772 2.681180 4.873184 4.088263 4.030507 1.096620 5.913683 2.565443 5.417087 6.232183 5.945641 4.767417 3.681199 0.000000 2.435888 4.319020 2.743709 2.183126 4.150773 3.403939 4.885747 4.594359 2.689217 1.097263 5.116262 3.965380 4.011168 5.067142 5.959010 5.528190 2.090967 1.794061 0.000000 6.919612 7.399305 3.479686 4.680521 2.183333 4.918518 2.712194 4.098821 3.931654 6.012436 1.096333 6.384025 3.444912 2.168331 2.470995 4.802044 5.024791 6.815797 6.146734 0.000000 3.150463 2.436611 4.178841 2.781120 4.919351 2.192156 4.584916 3.398752 5.190860 2.706056 6.327702 1.098453 6.507373 7.002421 5.520526 3.670247 5.139078 2.223800 3.767354 7.021498 0.000000 4.741783 2.432615 4.624617 3.447223 4.846495 2.169723 4.008048 2.628037 5.923047 4.019136 6.250001 1.098293 7.079672 7.226007 4.692565 2.360143 6.174075 3.649641 5.044983 6.692207 1.805112 0.000000 5.450882 8.064717 3.457377 4.689309 3.934822 5.918423 5.366865 6.187331 2.162028 5.017154 3.431281 7.229176 1.095337 2.188245 5.978948 7.264884 2.473144 6.061851 4.478631 4.344329 7.329144 8.046975 0.000000 6.990769 8.641651 3.961460 5.408188 3.454949 6.214026 4.659043 5.888079 3.441504 6.318838 2.166658 7.699140 2.190767 1.095174 4.810763 6.813336 4.333605 7.307182 6.072137 2.507006 8.090728 8.271448 2.512861 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7436794 0.3820790 0.2813474</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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 6328 NPrTT= 31198 LenC2= 5765 LenP2D= 19134.</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= 176 RedAO= T EigKep= 3.63D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.40388110273</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.47068357827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066802475540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.58090055031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110216972041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.58414051045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003239960141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.59000748504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005866974586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.59044294988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000435464839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.59047138934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028439457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.59048173760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010348266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.59063088749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149149887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.59063111841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.59063108918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.59063117550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.59063117829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.59063117856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.59063117854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.59063117854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1382.59063118</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">1.378657589016e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.322363058028e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.530336756155e+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=124199842.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113638 IEndB=      113638 NGot=   939524096 MDV=   818096783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096783 LenY=   818065366</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=  15576 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">6.83803492e-01 3.74484197e-01 -5.58879824e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">17 17 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">-0.004938625 -0.029324871 -0.039148094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022627476 0.004988707 0.042233535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001849019 -0.011030608 0.002821105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025213773 -0.008245515 0.006685691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005411536 0.009654286 -0.001988713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011177463 -0.018077945 -0.001150070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017140024 0.015313593 -0.004295281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018914678 0.024170254 -0.004737121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023093779 -0.015202227 0.003940716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002697626 0.016340553 0.040232746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022751874 0.000593227 0.001244141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007856242 0.000629796 -0.041695808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010344056 -0.020179595 0.004035295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009296444 0.024202461 -0.004901858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004396317 0.003971036 -0.000771017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005127704 0.003276507 -0.000939470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006764877 -0.003749815 0.000027782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005966830 0.004588065 -0.002205780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007325827 -0.002498009 -0.000563789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000295897 0.006015571 -0.001394733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000915371 -0.006434139 0.002389547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000924092 0.004551828 -0.001235200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003363344 -0.005036754 0.001347659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006346797 0.001483594 0.000068714</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042233535</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014129788</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61341642313</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61347249235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056069220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61347150804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000984309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61347305958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001551537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61362369521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150635634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61362376438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61362361562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000148761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61362398585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000370228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61362399745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61362399759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61362399764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61362399767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1382.61362400</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.377573088850e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.268032514767e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.503847102400e+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=124199842.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113638 IEndB=      113638 NGot=   939524096 MDV=   818096783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096783 LenY=   818065366</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="176">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-100.687077 -100.684508 -9.965324 -9.961708 -9.940294 -9.939995 -9.935486 -9.933550 -9.924861 -9.924447 -9.921381 -9.921091 -9.920664 -9.919496 -9.165512 -9.162921 -6.991230 -6.988625 -6.977792 -6.977588 -6.975173 -6.975044 -0.819492 -0.783367 -0.763778 -0.750149 -0.717641 -0.695725 -0.675708 -0.637867 -0.610392 -0.576425 -0.555026 -0.536126 -0.484119 -0.472087 -0.457708 -0.428208 -0.412185 -0.402433 -0.399090 -0.389407 -0.386403 -0.374888 -0.368509 -0.362276 -0.352458 -0.343184 -0.316280 -0.308213 -0.301693 -0.269946 -0.259103 -0.256881 -0.250997 -0.247547 -0.236565 -0.210672 -0.104122 -0.069011 -0.049720 -0.022194 -0.001893 0.039325 0.080139 0.092475 0.094816 0.112766 0.113648 0.124015 0.129233 0.135806 0.140514 0.145355 0.151941 0.163214 0.192995 0.201652 0.210109 0.218106 0.228659 0.229807 0.244302 0.257652 0.260759 0.270538 0.276002 0.294471 0.307654 0.319148 0.328963 0.336100 0.341429 0.347501 0.353325 0.360924 0.366824 0.368608 0.373490 0.382736 0.389835 0.397672 0.404849 0.408246 0.417165 0.433052 0.449635 0.452754 0.457997 0.488013 0.504108 0.506707 0.518323 0.568411 0.574467 0.579878 0.602165 0.616504 0.627625 0.629277 0.654802 0.667274 0.696524 0.707989 0.716185 0.719977 0.738975 0.750314 0.768952 0.796225 0.823543 0.858424 0.907674 0.930562 0.950955 0.969179 0.985511 0.986373 1.006500 1.037632 1.049054 1.088148 1.114407 1.129473 1.147290 1.162575 1.171473 1.196410 1.226561 1.247171 1.284435 1.348451 1.415228 1.456969 5.903281 5.909087 5.913972 5.916956 5.930006 5.935157 8.632314 8.729185 22.253586 22.458761 22.542150 22.556119 22.577376 22.592537 22.615022 22.666525 22.678380 22.723161 22.754986 22.792941 217.497909 217.611023</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">137.017152 137.017154 15.956914 15.956631 15.954570 15.954192 15.953475 15.953414 15.953724 15.954482 15.955379 15.955165 15.954746 15.954233 21.398636 21.398689 20.480204 20.480261 20.497492 20.497840 20.497582 20.497804 1.510771 1.723992 2.286266 2.021792 2.061095 1.919449 1.785042 1.965084 1.771543 1.488771 1.588899 1.425289 1.112008 1.349248 1.283485 1.142420 1.307942 1.329132 1.226528 1.444569 1.319975 1.392529 1.504987 1.641312 1.226622 1.437983 1.544428 1.464675 1.175416 1.315632 2.258549 2.270084 2.267301 2.289362 1.348252 1.346375 1.749146 1.663255 1.782271 2.079841 1.776213 1.620664 1.327658 1.221398 1.254135 1.263538 1.204543 1.197750 1.503027 1.371435 1.324106 1.312669 1.252998 1.331234 1.362413 1.372514 1.031463 1.046276 1.287164 1.047265 1.247131 1.566777 1.419385 1.589233 1.386392 1.478402 1.783936 1.617626 1.652787 1.712136 1.828478 1.999730 1.506795 1.805648 1.971014 1.475187 1.544860 1.895553 1.902884 1.925642 2.167811 1.828503 2.248705 2.174615 1.792512 1.987518 1.704543 1.895680 2.296538 1.648055 2.574231 2.588804 2.136826 1.848707 2.631232 2.602091 3.282990 3.018604 2.673167 2.967126 3.087139 3.115241 2.716691 2.883821 2.990357 2.313379 2.632993 2.443092 2.679582 2.477267 2.926198 2.991354 2.998061 2.998767 3.031604 2.977443 2.997639 3.375443 3.511636 2.827417 2.644091 2.818340 2.715097 3.037446 2.639634 2.901720 3.102835 2.793300 2.713210 2.786832 2.887127 2.875026 16.520383 16.520659 16.532305 16.519634 16.578775 16.553415 34.735293 34.789944 57.412188 57.407990 57.405204 57.399473 57.407461 57.396672 57.396717 57.402466 57.402689 57.398104 57.388140 57.382728 561.669038 561.793091</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.377573088850D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT918.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 13:34:18 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl 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="24">-0.001092 -0.002183 0.233829 0.275596 0.447752 0.444253 -0.474582 -0.404107 -0.372707 -0.941570 -0.440960 -0.909370 -0.275491 -0.241949 0.245004 0.247383 0.243231 0.323769 0.288946 0.245930 0.306002 0.289010 0.236478 0.236828</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-9.94000 -9.93549 -9.93355 -9.92486 -9.92445 -9.92138 -9.92109 -9.92066 -9.91950 -9.16551 -9.16292 -6.99123 -6.98862 -6.97779 -6.97759 -6.97517 -6.97504 -0.81949 -0.78337 -0.76378 -0.75015 -0.71764 -0.69572 -0.67571 -0.63787 -0.61039 -0.57643 -0.55503 -0.53613 -0.48412 -0.47209 -0.45771 -0.42821 -0.41219 -0.40243 -0.39909 -0.38941 -0.38640 -0.37489 -0.36851 -0.36228 -0.35246 -0.34318 -0.31628 -0.30821 -0.30169 -0.26995 -0.25910 -0.25688 -0.25100 -0.24755 -0.23657 -0.21067</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.10412 -0.06901 -0.04972 -0.02219 -0.00189 0.03933 0.08014 0.09248 0.09482 0.11277 0.11365 0.12401 0.12923 0.13581 0.14051 0.14536 0.15194 0.16321 0.19299 0.20165 0.21011 0.21811 0.22866 0.22981 0.24430 0.25765 0.26076 0.27054 0.27600 0.29447 0.30765 0.31915 0.32896 0.33610 0.34143 0.34750 0.35332 0.36092 0.36682 0.36861 0.37349 0.38274 0.38984 0.39767 0.40485 0.40825 0.41717 0.43305 0.44963 0.45275 0.45800 0.48801 0.50411 0.50671 0.51832 0.56841 0.57447 0.57988 0.60217 0.61650 0.62763 0.62928 0.65480 0.66727 0.69652 0.70799 0.71618 0.71998 0.73898 0.75031 0.76895 0.79622 0.82354 0.85842 0.90767 0.93056 0.95095 0.96918 0.98551 0.98637 1.00650 1.03763 1.04905 1.08815 1.11441 1.12947 1.14729 1.16258 1.17147 1.19641 1.22656 1.24717 1.28443 1.34845 1.41523 1.45697 5.90328 5.90909 5.91397 5.91696 5.93001 5.93516 8.63231 8.72918 22.25359 22.45876 22.54215 22.55612 22.57738 22.59254 22.61502 22.66652 22.67838 22.72316 22.75499 22.79294 217.49791 217.61102</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="176">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="176">-100.68708 -100.68451 -9.96532 -9.96171 -9.94029 -9.94000 -9.93549 -9.93355 -9.92486 -9.92445 -9.92138 -9.92109 -9.92066 -9.91950 -9.16551 -9.16292 -6.99123 -6.98862 -6.97779 -6.97759 -6.97517 -6.97504 -0.81949 -0.78337 -0.76378 -0.75015 -0.71764 -0.69572 -0.67571 -0.63787 -0.61039 -0.57643 -0.55503 -0.53613 -0.48412 -0.47209 -0.45771 -0.42821 -0.41219 -0.40243 -0.39909 -0.38941 -0.38640 -0.37489 -0.36851 -0.36228 -0.35246 -0.34318 -0.31628 -0.30821 -0.30169 -0.26995 -0.25910 -0.25688 -0.25100 -0.24755 -0.23657 -0.21067 -0.10412 -0.06901 -0.04972 -0.02219 -0.00189 0.03933 0.08014 0.09248 0.09482 0.11277 0.11365 0.12401 0.12923 0.13581 0.14051 0.14536 0.15194 0.16321 0.19299 0.20165 0.21011 0.21811 0.22866 0.22981 0.24430 0.25765 0.26076 0.27054 0.27600 0.29447 0.30765 0.31915 0.32896 0.33610 0.34143 0.34750 0.35332 0.36092 0.36682 0.36861 0.37349 0.38274 0.38984 0.39767 0.40485 0.40825 0.41717 0.43305 0.44963 0.45275 0.45800 0.48801 0.50411 0.50671 0.51832 0.56841 0.57447 0.57988 0.60217 0.61650 0.62763 0.62928 0.65480 0.66727 0.69652 0.70799 0.71618 0.71998 0.73898 0.75031 0.76895 0.79622 0.82354 0.85842 0.90767 0.93056 0.95095 0.96918 0.98551 0.98637 1.00650 1.03763 1.04905 1.08815 1.11441 1.12947 1.14729 1.16258 1.17147 1.19641 1.22656 1.24717 1.28443 1.34845 1.41523 1.45697 5.90328 5.90909 5.91397 5.91696 5.93001 5.93516 8.63231 8.72918 22.25359 22.45876 22.54215 22.55612 22.57738 22.59254 22.61502 22.66652 22.67838 22.72316 22.75499 22.79294 217.49791 217.61102</array>
                        <matrix cols="176"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="176">-0.00002 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00057 -0.11685 0.00000 0.00110 0.00000 0.00000 0.00000 -0.00003 0.00474 0.00673 0.02259 0.00557 0.01803 -0.00210 -0.01018 0.01147 -0.01060 -0.00311 -0.00062 -0.00476 -0.00076 0.00169 0.00076 -0.00001 0.00027 0.00123 0.00220 0.00454 -0.00165 -0.00141 -0.00336 -0.00334 -0.00324 -0.00136 0.00005 0.00025 -0.00048 0.00014 -0.00011 -0.00010 0.00017 0.00016 0.00007 -0.00089 0.00351 -0.00070 -0.00577 0.00311 -0.00451 -0.00058 0.00332 0.00033 -0.00005 -0.00042 -0.00189 -0.00178 0.00061 0.00144 0.00079 -0.00016 0.00256 0.00035 0.00026 0.00020 -0.00008 0.00210 0.00063 -0.00111 0.00250 0.00156 -0.00087 0.00429 0.00121 0.00180 -0.00350 0.00047 0.00108 0.00119 -0.00266 -0.00208 0.00054 -0.00011 -0.00062 -0.00159 -0.00083 -0.00067 -0.00003 -0.00002 0.00166 0.00000 -0.00463 -0.00309 0.00091 0.00214 -0.00376 0.00502 0.00941 0.00065 -0.00677 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                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl 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="24">-0.089054 -0.084440 0.223162 0.308142 0.427128 0.430866 -0.457710 -0.405969 -0.366729 -0.849532 -0.426032 -0.832821 -0.254922 -0.238081 0.243180 0.239255 0.250404 0.313662 0.280157 0.243397 0.298119 0.281599 0.232552 0.233666</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.93930104e-01 7.06494657e-01 -1.22119260e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5263 1.7957 -0.3104</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1150</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.8303 -92.5276 -100.7195</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8705 5.8367 -8.6349</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5288 2.8315 -5.3604 -1.8705 5.8367 -8.6349</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">188.7740 93.8218 -7.3760 58.0811 21.3988 -24.2565 35.1702 17.4680 3.3198 7.0765</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3247.1866 -1529.3658 -384.7565 -54.0441 186.1942 -101.4616 -107.0699 70.9034 -47.9657 -770.1662 -640.1392 -321.2921 -58.6343 24.9202 -19.8527</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">-1382.613624</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.73E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.808E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.8801318,2.1051869,-3.9853187,-1.390674,4.3394252,-6.419824</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H10Cl2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9939301 0.7064947 -0.1221193</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="-1.42181913"
                        y3="-3.00478661"
                        z3="-1.05488798">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000024316 0.000026496 0.000041607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000044490 0.000026448 -0.000054829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000083843 -0.000209011 0.000020647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000202822 -0.000135644 0.000091356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000083663 0.000184543 -0.000066872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000108173 0.000236082 0.000039004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000093640 -0.000005305 0.000067380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000129274 -0.000130504 -0.000036898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000194080 0.000058038 -0.000032483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000040041 -0.000041062 -0.000251973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000099344 0.000070563 -0.000014595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000054921 0.000033129 0.000175355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000128825 0.000088087 -0.000033237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000034918 -0.000151330 0.000052283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000032778 0.000022070 -0.000022324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000038168 0.000058017 -0.000006887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000019663 -0.000049435 0.000036308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000054585 -0.000035275 0.000102933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000025878 -0.000053566 0.000061831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000032382 -0.000007441 -0.000010236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000059378 0.000025189 -0.000085476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012457 -0.000018102 -0.000063541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000027186 -0.000040054 0.000021433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000017369 0.000048068 -0.000030785</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.9550245"
                        y3="0.51163624"
                        z3="1.33208102"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.69537305"
                        y3="-0.30678109"
                        z3="0.12263938"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.73938772"
                        y3="-0.49326901"
                        z3="0.09691343"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.24426036"
                        y3="1.00973927"
                        z3="-0.13873139"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.58244199"
                        y3="0.58927333"
                        z3="-0.24533096"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.35496398"
                        y3="2.0920614"
                        z3="-0.43760612"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0197977"
                        y3="1.88292595"
                        z3="-0.49854842"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.61283847"
                        y3="-1.38142407"
                        z3="0.38071755"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.33791697"
                        y3="-1.81711371"
                        z3="0.46433557"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.66369124"
                        y3="1.20763204"
                        z3="-0.10072486"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.06744972"
                        y3="0.42400645"
                        z3="-0.37901344"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.9917897"
                        y3="-1.16151164"
                        z3="0.40464205"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.52558897"
                        y3="0.14468465"
                        z3="0.17019488"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.77431328"
                        y3="3.08686239"
                        z3="-0.6273525"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.69429786"
                        y3="2.71247474"
                        z3="-0.73876789"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.23451561"
                        y3="-2.39647547"
                        z3="0.53278921"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.37890121"
                        y3="-1.74686677"
                        z3="0.80196461"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.74705891"
                        y3="-2.37721141"
                        z3="1.19997354"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.06067169"
                        y3="2.21132225"
                        z3="-0.29297002"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.37674403"
                        y3="-0.54912725"
                        z3="-0.78391633"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.52841642"
                        y3="1.24203439"
                        z3="-0.94873866"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.67429894"
                        y3="-1.99658673"
                        z3="0.59593961"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.60915086"
                        y3="0.30150065"
                        z3="0.19679771"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.0343999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H10Cl2/c13-7-10-6-5-9-3-1-2-4-11(9)12(10)8-14/h1-6H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,9,7,8,12,10,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24ClClC3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s5;s2s6;s9;s11s13;s7;s8;s9;s10;s10;s11;s12;s12;s13;s14;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000033726</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H10Cl2)]</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="-1.42182"
                        y3="-3.00479"
                        z3="-1.05489"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.95503"
                        y3="0.51164"
                        z3="1.33208"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.69537"
                        y3="-0.30678"
                        z3="0.12264"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.73939"
                        y3="-0.49327"
                        z3="0.09691"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.24426"
                        y3="1.00974"
                        z3="-0.13873"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.58244"
                        y3="0.58927"
                        z3="-0.24533"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.35496"
                        y3="2.09206"
                        z3="-0.43761"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0198"
                        y3="1.88293"
                        z3="-0.49855"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.61284"
                        y3="-1.38142"
                        z3="0.38072"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.33792"
                        y3="-1.81711"
                        z3="0.46434"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.66369"
                        y3="1.20763"
                        z3="-0.10073"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.06745"
                        y3="0.42401"
                        z3="-0.37901"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.99179"
                        y3="-1.16151"
                        z3="0.40464"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.52559"
                        y3="0.14469"
                        z3="0.1702"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.77431"
                        y3="3.08686"
                        z3="-0.62735"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.6943"
                        y3="2.71248"
                        z3="-0.73877"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.23452"
                        y3="-2.39648"
                        z3="0.53279"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.3789"
                        y3="-1.74687"
                        z3="0.80197"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.74706"
                        y3="-2.37721"
                        z3="1.19997"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.06067"
                        y3="2.21132"
                        z3="-0.29297"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.37674"
                        y3="-0.54913"
                        z3="-0.78392"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.52842"
                        y3="1.24203"
                        z3="-0.94874"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.6743"
                        y3="-1.99659"
                        z3="0.59594"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.60915"
                        y3="0.3015"
                        z3="0.1968"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C 12 H 10 Cl 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.0343999999999</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/C12H10Cl2/c13-7-10-6-5-9-3-1-2-4-11(9)12(10)8-14/h1-6H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,9,7,8,12,10,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24ClClC3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s5;s2s6;s9;s11s13;s7;s8;s9;s10;s10;s11;s12;s12;s13;s14;/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-28627.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=000033726-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000033726</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 35 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="24">34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000263 0.000089 0.037649 0.008168</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">-4.218667e-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">1003.9986765107</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.421819"
                                 y3="-3.004787"
                                 z3="-1.054888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.955025"
                                 y3="0.511636"
                                 z3="1.332081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.695373"
                                 y3="-0.306781"
                                 z3="0.122639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.739388"
                                 y3="-0.493269"
                                 z3="0.096913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.24426"
                                 y3="1.009739"
                                 z3="-0.138731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.582442"
                                 y3="0.589273"
                                 z3="-0.245331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.354964"
                                 y3="2.092061"
                                 z3="-0.437606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.019798"
                                 y3="1.882926"
                                 z3="-0.498548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.612838"
                                 y3="-1.381424"
                                 z3="0.380718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.337917"
                                 y3="-1.817114"
                                 z3="0.464336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.663691"
                                 y3="1.207632"
                                 z3="-0.100725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.06745"
                                 y3="0.424006"
                                 z3="-0.379013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.99179"
                                 y3="-1.161512"
                                 z3="0.404642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.525589"
                                 y3="0.144685"
                                 z3="0.170195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.774313"
                                 y3="3.086862"
                                 z3="-0.627353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.694298"
                                 y3="2.712475"
                                 z3="-0.738768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.234516"
                                 y3="-2.396475"
                                 z3="0.532789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.378901"
                                 y3="-1.746867"
                                 z3="0.801965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.747059"
                                 y3="-2.377211"
                                 z3="1.199974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.060672"
                                 y3="2.211322"
                                 z3="-0.29297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.376744"
                                 y3="-0.549127"
                                 z3="-0.783916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.528416"
                                 y3="1.242034"
                                 z3="-0.948739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.674299"
                                 y3="-1.996587"
                                 z3="0.59594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.609151"
                                 y3="0.301501"
                                 z3="0.196798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 Cl 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.0343999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10Cl2/c13-7-10-6-5-9-3-1-2-4-11(9)12(10)8-14/h1-6H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,9,7,8,12,10,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24ClClC3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s5;s2s6;s9;s11s13;s7;s8;s9;s10;s10;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 4.947725 0.000000 3.626060 4.874296 0.000000 2.846064 3.588286 1.447059 0.000000 4.905481 5.426229 1.450109 2.499884 0.000000 3.687608 2.850159 2.475228 1.414132 2.859790 0.000000 5.432850 4.919913 2.486804 2.857840 1.432339 2.459448 0.000000 4.935674 3.721182 2.850000 2.465665 2.453137 1.433257 1.391913 0.000000 3.728997 5.957337 1.436386 2.530283 2.474538 3.805969 3.783781 4.284841 0.000000 1.930194 3.609060 2.555803 1.498600 3.875877 2.520738 4.354422 3.836488 2.983919 0.000000 5.945275 6.807697 2.493514 3.809603 1.433663 4.293358 2.495180 3.765950 2.835364 5.047895 0.000000 3.862840 1.929588 3.865817 2.547110 4.357942 1.500144 3.807723 2.517065 5.073644 2.953835 5.791156 0.000000 5.000783 7.205401 2.466500 3.803017 2.839621 4.940780 4.271764 5.116365 1.396582 4.379468 2.444563 6.312081 0.000000 5.991398 7.579196 2.866392 4.313048 2.459312 5.144152 3.770220 4.912152 2.456002 5.252510 1.395035 6.621768 1.430405 0.000000 6.489528 5.730428 3.476425 3.953883 2.184958 3.455168 1.096123 2.164460 4.656706 5.449980 2.716356 4.680985 4.902132 4.106338 0.000000 5.732474 3.773989 3.945688 3.447754 3.448837 2.182654 2.162195 1.095814 5.380558 4.700175 4.654430 2.692965 6.186645 5.887867 2.499324 0.000000 3.153867 6.002276 2.196752 2.776415 3.471790 4.177968 4.675707 4.945590 1.093884 2.637756 3.928545 5.224309 2.151643 3.440637 5.623584 6.024631 0.000000 2.438498 2.804644 3.462151 2.180965 4.648772 2.681180 4.873184 4.088263 4.030506 1.096620 5.913683 2.565443 5.417087 6.232183 5.945641 4.767418 3.681199 0.000000 2.435889 4.319020 2.743709 2.183126 4.150773 3.403939 4.885746 4.594359 2.689217 1.097263 5.116262 3.965379 4.011168 5.067142 5.959009 5.528190 2.090968 1.794060 0.000000 6.919613 7.399306 3.479686 4.680521 2.183333 4.918518 2.712194 4.098822 3.931654 6.012437 1.096333 6.384025 3.444912 2.168331 2.470996 4.802044 5.024790 6.815798 6.146733 0.000000 3.150464 2.436610 4.178841 2.781120 4.919350 2.192156 4.584915 3.398751 5.190859 2.706056 6.327702 1.098452 6.507374 7.002421 5.520526 3.670247 5.139078 2.223801 3.767354 7.021498 0.000000 4.741783 2.432615 4.624616 3.447222 4.846495 2.169722 4.008047 2.628037 5.923047 4.019136 6.250000 1.098293 7.079672 7.226007 4.692564 2.360143 6.174074 3.649641 5.044983 6.692207 1.805112 0.000000 5.450882 8.064718 3.457377 4.689310 3.934822 5.918423 5.366865 6.187332 2.162029 5.017155 3.431281 7.229176 1.095337 2.188246 5.978948 7.264884 2.473144 6.061851 4.478631 4.344329 7.329144 8.046975 0.000000 6.990769 8.641651 3.961460 5.408189 3.454949 6.214026 4.659043 5.888079 3.441505 6.318839 2.166658 7.699141 2.190768 1.095174 4.810763 6.813336 4.333604 7.307182 6.072137 2.507005 8.090728 8.271448 2.512861 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H10Cl2</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="0.953084"
                                 y3="2.841871"
                                 z3="-0.806719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.500108"
                                 y3="-1.005553"
                                 z3="0.979334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.182757"
                                 y3="0.080055"
                                 z3="0.172497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.253543"
                                 y3="0.228997"
                                 z3="0.078501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.791623"
                                 y3="-1.179646"
                                 z3="-0.20862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.036629"
                                 y3="-0.826794"
                                 z3="-0.442892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.959817"
                                 y3="-2.241733"
                                 z3="-0.689938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.415319"
                                 y3="-2.064416"
                                 z3="-0.812337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.045359"
                                 y3="1.14023"
                                 z3="0.614258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.918496"
                                 y3="1.481773"
                                 z3="0.562436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.212296"
                                 y3="-1.341811"
                                 z3="-0.104784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.515899"
                                 y3="-0.687214"
                                 z3="-0.649563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.427251"
                                 y3="0.956815"
                                 z3="0.698958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.019105"
                                 y3="-0.296315"
                                 z3="0.344793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.424016"
                                 y3="-3.194413"
                                 z3="-0.96995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.045109"
                                 y3="-2.876912"
                                 z3="-1.191839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.623627"
                                 y3="2.118686"
                                 z3="0.861945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.974651"
                                 y3="1.342744"
                                 z3="0.822788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.392259"
                                 y3="1.964644"
                                 z3="1.39544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.654637"
                                 y3="-2.30362"
                                 z3="-0.389745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.834177"
                                 y3="0.318955"
                                 z3="-0.95439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.913461"
                                 y3="-1.442555"
                                 z3="-1.340686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.06775"
                                 y3="1.780935"
                                 z3="1.03115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.103958"
                                 y3="-0.42552"
                                 z3="0.420986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 Cl 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.0343999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10Cl2/c13-7-10-6-5-9-3-1-2-4-11(9)12(10)8-14/h1-6H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,9,7,8,12,10,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24ClClC3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s5;s2s6;s9;s11s13;s7;s8;s9;s10;s10;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7436793 0.3820790 0.2813474</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= 6328 NPrTT= 31198 LenC2= 5765 LenP2D= 19134.</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= 176 RedAO= T EigKep= 3.63D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.44537810433</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.49499883339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049620729063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.59677047675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101771643363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.60187384720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005103370448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61246105867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010587211465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61356571024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001104651576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61362134520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055634954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61363118441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009839214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61360551329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025671119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61360571231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61360560371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000108608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61360583569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61360584652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61360584664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61360584671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.61360584675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-1382.61360585</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">1.377573106220e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.268032571275e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.503847182698e+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=124200130.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113926 IEndB=      113926 NGot=   939524096 MDV=   818096495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096495 LenY=   818065078</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523676 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=124093486.</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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 9.13D-15 1.33D-09 XBig12= 5.91D+02 1.59D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 9.13D-15 1.33D-09 XBig12= 9.99D+01 1.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 9.13D-15 1.33D-09 XBig12= 6.63D-01 1.05D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 9.13D-15 1.33D-09 XBig12= 2.12D-04 1.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 9.13D-15 1.33D-09 XBig12= 8.53D-08 4.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 9.13D-15 1.33D-09 XBig12= 1.28D-11 2.60D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.13D-15 1.33D-09 XBig12= 2.69D-15 4.32D-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 352 with 75 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 155.23 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">217.752 -5.476 158.214 -7.032 13.515 89.722</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">429.231 -20.979 338.912 -19.447 42.443 164.589</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">PT1155.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 13:39:17 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-100.68707 -100.68451 -9.96532 -9.96171 -9.94029 -9.94000 -9.93549 -9.93355 -9.92486 -9.92445 -9.92138 -9.92109 -9.92066 -9.91949 -9.16550 -9.16292 -6.99122 -6.98862 -6.97778 -6.97758 -6.97518 -6.97505 -0.81949 -0.78337 -0.76378 -0.75015 -0.71764 -0.69572 -0.67571 -0.63787 -0.61039 -0.57643 -0.55503 -0.53613 -0.48412 -0.47209 -0.45771 -0.42821 -0.41219 -0.40243 -0.39909 -0.38941 -0.38640 -0.37489 -0.36851 -0.36227 -0.35246 -0.34318 -0.31628 -0.30821 -0.30169 -0.26994 -0.25910 -0.25688 -0.25099 -0.24754 -0.23657 -0.21067</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.10413 -0.06901 -0.04972 -0.02219 -0.00189 0.03933 0.08014 0.09247 0.09482 0.11277 0.11364 0.12402 0.12923 0.13581 0.14051 0.14535 0.15194 0.16321 0.19300 0.20164 0.21013 0.21810 0.22867 0.22978 0.24428 0.25765 0.26075 0.27053 0.27600 0.29448 0.30765 0.31916 0.32897 0.33612 0.34141 0.34750 0.35333 0.36091 0.36684 0.36857 0.37347 0.38272 0.38981 0.39767 0.40484 0.40823 0.41716 0.43303 0.44962 0.45275 0.45798 0.48800 0.50410 0.50667 0.51832 0.56841 0.57444 0.57986 0.60215 0.61651 0.62761 0.62927 0.65478 0.66728 0.69650 0.70799 0.71620 0.71998 0.73896 0.75027 0.76896 0.79620 0.82353 0.85841 0.90768 0.93057 0.95095 0.96918 0.98549 0.98637 1.00649 1.03760 1.04904 1.08812 1.11441 1.12948 1.14731 1.16255 1.17147 1.19643 1.22663 1.24717 1.28441 1.34845 1.41520 1.45695 5.90325 5.90911 5.91399 5.91699 5.92999 5.93516 8.63231 8.72918 22.25358 22.45876 22.54215 22.55612 22.57737 22.59254 22.61502 22.66653 22.67838 22.72316 22.75499 22.79294 217.49791 217.61103</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl 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="24">-0.089076 -0.084443 0.223266 0.308196 0.427172 0.430775 -0.457815 -0.405848 -0.366866 -0.849506 -0.426088 -0.832834 -0.254906 -0.238054 0.243211 0.239229 0.250452 0.313652 0.280169 0.243424 0.298107 0.281600 0.232530 0.233654</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.089076 -0.084443 0.223266 0.308196 0.427172 0.430775 -0.214605 -0.166619 -0.116414 -0.255685 -0.182663 -0.253127 -0.022376 -0.004400</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.02340009e+00 -6.59137066e-01 -1.42431238e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.17752478e+02 -5.47642869e+00 1.58213965e+02 -7.03214990e+00 1.35150977e+01 8.97221131e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.0360 -6.4233 -0.0010 0.0017 0.0020 1.1681 37.9098 56.1049 60.8283</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">37.8729 56.0891 60.8031 83.8518 157.4336 162.4738 234.9424 289.6469 325.2200 358.4382 413.6399 442.8574 467.9795 497.8646 511.4939 522.0824 575.5814 587.5388 634.7717 683.9391 713.3358 729.1087 762.5566 805.4053 837.5738 855.7443 859.5383 885.7437 916.4903 959.0099 978.4194 979.2652 995.5514 1035.2705 1066.3551 1115.1828 1138.2979 1162.9295 1179.1117 1202.0544 1238.4140 1241.6953 1254.8382 1260.5417 1280.6535 1364.4846 1410.3980 1420.3044 1434.2614 1463.7916 1469.5265 1499.7091 1519.9773 1578.9855 1601.3552 1631.3294 3073.1388 3087.4104 3125.2289 3126.6319 3138.6090 3149.0432 3152.1829 3155.1879 3162.5058 3169.8254</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">10.5562 8.5160 6.1476 6.5814 5.2668 7.1307 4.4374 3.5702 5.7221 2.4465 3.2403 4.2712 3.7048 4.4823 4.5854 5.1483 5.7924 4.6964 4.5110 5.1366 3.7780 4.1993 1.3931 2.6237 1.5769 3.8806 2.3174 1.7914 1.5261 1.3574 1.6150 1.7992 1.3565 2.1266 2.7569 1.1841 1.2550 1.2255 1.1283 1.6712 1.7077 1.2061 1.1629 2.6486 1.7622 2.8349 3.2014 4.0992 3.6294 2.0453 1.2399 1.2256 2.9400 7.6276 6.0217 6.5510 1.0579 1.0585 1.0870 1.0865 1.0889 1.0996 1.1091 1.0958 1.1091 1.0999</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0089 0.0158 0.0134 0.0273 0.0769 0.1109 0.1443 0.1765 0.3566 0.1852 0.3266 0.4935 0.4780 0.6546 0.7068 0.8268 1.1306 0.9552 1.0709 1.4157 1.1327 1.3153 0.4773 1.0028 0.6518 1.6743 1.0087 0.8280 0.7553 0.7355 0.9109 1.0166 0.7921 1.3429 1.8470 0.8676 0.9581 0.9765 0.9243 1.4227 1.5431 1.0957 1.0789 2.4796 1.7028 3.1097 3.7521 4.8721 4.3989 2.5820 1.5775 1.6240 4.0019 11.2045 9.0980 10.2717 5.8865 5.9448 6.2553 6.2582 6.3200 6.4244 6.4931 6.4271 6.5353 6.5115</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">1.4103 0.9446 1.6256 2.1917 3.6267 3.3080 4.0777 3.9305 1.6243 0.0389 2.0977 10.1813 4.6095 7.0236 29.0767 29.8182 29.3624 33.5264 27.7499 16.0941 10.9273 14.5664 62.6283 0.4038 41.8681 10.9513 12.0772 8.2024 0.4629 1.1616 1.4345 1.9262 0.4245 6.4881 1.5001 2.7116 10.9731 1.0617 2.7473 19.8059 12.0838 18.2801 14.3417 21.4414 1.1002 3.3739 0.2613 3.7434 4.6100 13.4106 14.8121 15.2470 5.9119 0.9911 5.7032 0.3248 16.3003 10.0820 1.4771 3.1207 6.2595 14.6851 6.8764 29.4876 1.1965 23.2575</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4752">0.40 -0.14 -0.07 -0.05 0.15 -0.03 -0.09 -0.01 0.04 -0.10 0.03 0.04 -0.05 -0.02 -0.01 -0.07 0.08 -0.01 -0.02 0.03 -0.07 -0.03 0.08 -0.07 -0.13 -0.07 0.10 -0.10 0.02 0.08 -0.05 -0.08 0.00 -0.08 0.16 -0.01 -0.13 -0.12 0.11 -0.08 -0.13 0.06 0.00 0.03 -0.12 -0.01 0.12 -0.12 -0.18 -0.06 0.15 -0.17 -0.07 0.34 -0.24 0.17 -0.10 -0.01 -0.08 -0.04 -0.14 0.19 0.03 -0.04 0.20 -0.04 -0.15 -0.16 0.15 -0.08 -0.18 0.07 0.04 -0.04 0.17 0.18 0.17 -0.18 -0.04 -0.03 0.02 -0.03 -0.07 0.07 -0.06 -0.04 0.06 -0.05 -0.09 0.09 -0.06 -0.09 0.17 -0.06 -0.11 0.17 -0.03 0.03 -0.11 -0.01 -0.10 0.11 -0.07 0.03 -0.04 -0.07 -0.05 -0.07 -0.05 0.10 -0.23 -0.07 0.10 -0.19 -0.07 -0.10 0.23 -0.07 -0.14 0.21 -0.01 0.03 -0.15 -0.01 -0.14 0.11 -0.01 -0.12 0.12 -0.09 0.03 -0.01 -0.17 -0.05 -0.19 -0.12 -0.08 -0.05 -0.04 0.15 -0.35 -0.08 0.15 -0.28 -0.05 -0.09 0.01 -0.04 0.24 0.09 0.04 -0.04 0.01 0.04 -0.10 -0.01 -0.02 0.02 -0.08 0.00 -0.11 -0.05 -0.08 0.01 -0.16 -0.06 -0.06 -0.12 0.11 -0.04 0.12 0.10 -0.12 -0.02 -0.03 0.09 -0.08 0.01 -0.17 -0.02 0.10 0.03 0.14 0.03 0.09 0.03 -0.13 0.06 -0.24 -0.11 -0.07 -0.16 0.16 -0.08 0.21 0.12 -0.13 -0.13 0.18 -0.14 0.04 -0.09 0.14 -0.16 0.02 -0.24 -0.24 0.04 -0.33 0.17 0.15 0.02 0.23 0.02 0.14 0.03 0.10 0.14 0.13 -0.14 0.07 0.04 0.01 -0.01 -0.15 0.00 -0.01 -0.18 0.01 -0.06 0.03 -0.01 -0.04 -0.14 -0.01 -0.08 0.05 -0.02 -0.06 -0.06 0.02 0.04 -0.23 0.03 -0.06 -0.07 0.02 -0.10 0.21 0.00 -0.09 -0.08 0.03 0.01 -0.07 0.04 -0.07 0.17 -0.01 -0.12 0.17 -0.03 -0.08 -0.04 0.02 0.08 -0.41 0.02 -0.12 -0.08 0.03 -0.16 -0.02 0.02 -0.15 0.38 0.03 -0.12 -0.15 0.04 -0.16 0.03 0.04 0.04 -0.14 0.05 -0.10 0.32 0.08 0.20 -0.02 0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.02 -0.10 -0.03 0.00 -0.07 -0.02 -0.05 0.03 -0.03 -0.06 0.08 -0.01 -0.11 0.20 -0.03 -0.09 0.15 0.01 0.04 -0.15 -0.04 0.02 -0.19 -0.02 -0.11 0.00 -0.02 -0.11 0.17 -0.04 -0.03 -0.07 -0.03 -0.08 0.14 0.01 -0.18 0.38 -0.03 -0.12 0.30 0.02 0.00 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                        z3="-0.738768"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.234516"
                        y3="-2.396475"
                        z3="0.532789"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.378901"
                        y3="-1.746867"
                        z3="0.801965"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.747059"
                        y3="-2.377211"
                        z3="1.199974"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.060672"
                        y3="2.211322"
                        z3="-0.29297"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.376744"
                        y3="-0.549127"
                        z3="-0.783916"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.528416"
                        y3="1.242034"
                        z3="-0.948739"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.674299"
                        y3="-1.996587"
                        z3="0.59594"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.609151"
                        y3="0.301501"
                        z3="0.196798"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.0343999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H10Cl2/c13-7-10-6-5-9-3-1-2-4-11(9)12(10)8-14/h1-6H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,9,7,8,12,10,5,6,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:24ClClC3C3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s5;s2s6;s9;s11s13;s7;s8;s9;s10;s10;s11;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
