<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000269441</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.37512"
                        y3="0.56904"
                        z3="0.00099"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.13409"
                        y3="0.16099"
                        z3="-1.14171"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.13455"
                        y3="0.15899"
                        z3="1.14199"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.62926"
                        y3="0.90948"
                        z3="0.00095"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.15468"
                        y3="-1.3293"
                        z3="-0.77882"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.15437"
                        y3="-1.33066"
                        z3="0.77661"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.56566"
                        y3="0.44338"
                        z3="-0.67369"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.56593"
                        y3="0.44218"
                        z3="0.67389"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.11422"
                        y3="0.44448"
                        z3="-2.16683"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.11335"
                        y3="0.44068"
                        z3="2.1677"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.50678"
                        y3="2.00544"
                        z3="0.00188"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.61086"
                        y3="-2.00022"
                        z3="-1.19292"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.12558"
                        y3="-1.65238"
                        z3="-1.18502"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.12511"
                        y3="-1.65444"
                        z3="1.18263"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.61132"
                        y3="-2.0023"
                        z3="1.18924"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.37425"
                        y3="0.58559"
                        z3="-1.36077"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.3748"
                        y3="0.58317"
                        z3="1.36089"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
               </bondArray>
               <formula concise="C7H9Cl"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">119.5279</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/C7H9Cl/c8-7-5-1-2-6(7)4-3-5/h1-2,5-7H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:17ClCCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;/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-12712.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=000269441.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000269441</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">35 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">34.9688527 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 2 2 2 3 3 3 3 4 5 5 5 6 6 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">4 4 5 7 9 4 6 8 10 11 6 12 13 14 15 8 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.7787 1.5648 1.5608 1.5324 1.0922 1.5648 1.5608 1.5324 1.0922 1.1028 1.5554 1.0989 1.1009 1.1009 1.0989 1.3476 1.0706 1.0706</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">4 4 4 5 5 7 4 4 4 6 6 8 1 1 1 2 2 3 2 2 2 6 6 12 3 3 3 5 5 14 2 2 8 3 3 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">5 7 9 7 9 9 6 8 10 8 10 10 2 3 11 3 11 11 6 12 13 12 13 13 5 14 15 14 15 15 8 16 16 7 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">101.3433 98.3116 116.7638 106.1285 115.0875 116.8225 101.3433 98.3121 116.7641 106.128 115.0871 116.8226 112.7853 112.7855 107.411 93.7236 114.9485 114.9488 103.4918 111.4964 110.9517 112.0955 111.6466 107.2266 103.4916 110.9516 111.4962 111.6468 112.0956 107.2268 107.7853 122.2803 129.9226 107.7853 122.2804 129.9226</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">5 5 5 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 5 5 9 9 6 6 6 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 6 6 10 10 2 2 2 12 12 12 13 13 13 2 2 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">1 3 11 1 3 11 1 3 11 6 12 13 6 12 13 6 12 13 8 16 8 16 8 16 1 2 11 1 2 11 1 2 11 5 14 15 5 14 15 5 14 15 7 17 7 17 7 17 3 14 15 3 14 15 3 14 15 3 17 3 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-60.8348 55.7992 175.5666 -169.2343 -52.6003 67.1671 65.0043 -178.3617 -58.5943 -35.5608 -156.2406 84.3119 66.6487 -54.0311 -173.4786 -162.5055 76.8148 -42.6328 34.783 -146.3461 -69.6451 109.2258 160.5032 -20.6259 60.8344 -55.7995 -175.5667 169.2335 52.5996 -67.1675 -65.0044 178.3617 58.5945 35.5613 -84.3115 156.2409 -66.6486 173.4786 54.031 162.5062 42.6334 -76.8142 -34.7805 146.3464 69.6477 -109.2254 -160.5016 20.6253 -0.0003 119.396 -120.2726 120.2723 -120.3313 0.0001 -119.3968 -0.0005 120.3309 -0.0015 178.7562 -178.7568 0.0009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">102</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 2485 NPrTT= 12129 LenC2= 2440 LenP2D= 8958.</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= 106 RedAO= T EigKep= 1.93D-03 NBF= 106</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 4 out of a maximum of 102</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="45">0.00400 0.01008 0.01459 0.01738 0.01745 0.02288 0.03079 0.04091 0.04222 0.04266 0.04305 0.04856 0.05171 0.05581 0.06189 0.06716 0.06740 0.06937 0.07888 0.09025 0.09495 0.10582 0.11509 0.12972 0.14505 0.15902 0.17725 0.19610 0.22790 0.24348 0.25025 0.26362 0.26542 0.27036 0.29655 0.33476 0.33581 0.33600 0.33801 0.33804 0.34560 0.34598 0.37104 0.37158 0.49608</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.64719886D-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">0.00134063 0.00000428 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001015 0.00000904 0.00000904</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="115">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="115">3.58219 2.94328 2.98013 2.89665 2.07715 2.94328 2.98017 2.89665 2.07715 2.07777 2.96633 2.08405 2.08549 2.08549 2.08405 2.58878 2.06718 2.06718 1.77281 1.70113 2.03733 1.86607 2.00790 2.03708 1.77281 1.70113 2.03734 1.86604 2.00789 2.03710 1.99222 1.99222 1.83317 1.65504 1.99821 1.99821 1.80232 1.93672 1.91924 1.97227 1.93622 1.89590 1.80233 1.91928 1.93669 1.93623 1.97225 1.89590 1.87680 2.17876 2.22575 1.87680 2.17876 2.22574 -1.11474 0.96556 3.05486 -3.01805 -0.93776 1.15155 1.08335 -3.11954 -1.03024 -0.60866 -2.72665 1.45854 1.16448 -0.95351 -3.05152 -2.82605 1.33915 -0.75885 0.60914 -2.59415 -1.21576 1.86413 2.79111 -0.41218 1.11476 -0.96553 -3.05484 3.01804 0.93775 -1.15155 -1.08333 3.11957 1.03026 0.60861 -1.45860 2.72657 -1.16452 3.05145 0.95344 2.82601 0.75879 -1.33922 -0.60913 2.59415 1.21577 -1.86413 -2.79112 0.41216 0.00003 2.05541 -2.09371 2.09380 -2.13400 0.00007 -2.05531 0.00007 2.13414 -0.00001 3.07774 -3.07774 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="115">0.00024 -0.00013 -0.00021 0.00022 -0.00019 -0.00013 -0.00021 0.00022 -0.00019 -0.00021 -0.00023 -0.00016 -0.00008 -0.00008 -0.00016 -0.00054 -0.00063 -0.00063 0.00003 -0.00011 0.00007 -0.00005 -0.00003 0.00007 0.00003 -0.00011 0.00007 -0.00005 -0.00003 0.00007 -0.00010 -0.00010 -0.00014 0.00004 0.00016 0.00016 0.00004 -0.00007 0.00008 0.00000 0.00002 -0.00005 0.00004 0.00008 -0.00007 0.00002 0.00000 -0.00005 0.00005 -0.00012 0.00007 0.00005 -0.00012 0.00007 0.00000 -0.00012 0.00014 0.00007 -0.00005 0.00021 0.00003 -0.00009 0.00017 0.00007 0.00008 0.00014 -0.00006 -0.00005 0.00002 -0.00003 -0.00001 0.00005 0.00002 0.00002 0.00004 0.00004 0.00007 0.00007 0.00000 0.00012 -0.00014 -0.00007 0.00005 -0.00021 -0.00003 0.00009 -0.00017 -0.00007 -0.00014 -0.00008 0.00006 -0.00002 0.00005 0.00003 -0.00005 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00007 -0.00007 0.00000 0.00012 0.00006 -0.00006 0.00006 0.00000 -0.00012 0.00000 -0.00006 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="115">0.00484 -0.00099 0.00049 -0.00024 -0.00024 -0.00099 0.00049 -0.00023 -0.00024 -0.00003 -0.00017 -0.00022 -0.00017 -0.00017 -0.00022 0.00020 -0.00029 -0.00029 0.00037 -0.00020 0.00010 -0.00044 -0.00034 0.00050 0.00037 -0.00020 0.00010 -0.00044 -0.00034 0.00050 -0.00122 -0.00122 -0.00287 0.00051 0.00267 0.00267 -0.00009 0.00023 -0.00084 0.00003 -0.00019 0.00078 -0.00009 -0.00084 0.00022 -0.00019 0.00002 0.00078 -0.00009 0.00161 -0.00145 -0.00009 0.00161 -0.00145 0.00090 -0.00064 0.00364 0.00134 -0.00020 0.00407 0.00081 -0.00073 0.00354 0.00052 0.00042 -0.00015 0.00031 0.00022 -0.00035 0.00033 0.00023 -0.00034 -0.00011 0.00087 -0.00034 0.00064 0.00013 0.00110 -0.00091 0.00063 -0.00364 -0.00134 0.00020 -0.00407 -0.00081 0.00073 -0.00355 -0.00051 0.00015 -0.00042 -0.00031 0.00035 -0.00022 -0.00032 0.00034 -0.00023 0.00011 -0.00086 0.00034 -0.00064 -0.00012 -0.00110 0.00000 -0.00113 -0.00023 0.00023 -0.00089 0.00000 0.00112 0.00000 0.00090 0.00000 0.00116 -0.00117 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="115">-0.00005 -0.00006 -0.00096 0.00095 -0.00034 -0.00006 -0.00096 0.00094 -0.00034 -0.00075 -0.00057 -0.00033 -0.00009 -0.00009 -0.00033 -0.00090 -0.00135 -0.00135 -0.00064 -0.00092 0.00130 -0.00031 0.00018 0.00011 -0.00063 -0.00092 0.00131 -0.00031 0.00018 0.00010 -0.00117 -0.00117 -0.00205 0.00116 0.00179 0.00180 0.00056 -0.00161 0.00209 -0.00074 0.00136 -0.00145 0.00056 0.00208 -0.00160 0.00135 -0.00074 -0.00145 0.00047 -0.00146 0.00108 0.00046 -0.00146 0.00108 0.00045 -0.00064 0.00274 0.00115 0.00005 0.00344 0.00099 -0.00010 0.00328 0.00064 0.00201 0.00349 -0.00066 0.00071 0.00219 -0.00064 0.00073 0.00221 -0.00039 0.00100 0.00068 0.00206 0.00063 0.00201 -0.00043 0.00066 -0.00272 -0.00113 -0.00003 -0.00341 -0.00098 0.00011 -0.00327 -0.00069 -0.00353 -0.00205 0.00061 -0.00223 -0.00075 0.00060 -0.00224 -0.00076 0.00033 -0.00101 -0.00072 -0.00207 -0.00068 -0.00202 0.00003 0.00340 0.00199 -0.00194 0.00143 0.00001 -0.00336 0.00001 -0.00141 0.00003 0.00131 -0.00128 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="115">0.00478 -0.00105 -0.00047 0.00071 -0.00058 -0.00105 -0.00047 0.00071 -0.00058 -0.00078 -0.00074 -0.00055 -0.00026 -0.00026 -0.00055 -0.00070 -0.00164 -0.00164 -0.00026 -0.00111 0.00140 -0.00075 -0.00017 0.00061 -0.00025 -0.00112 0.00140 -0.00075 -0.00017 0.00061 -0.00238 -0.00238 -0.00490 0.00166 0.00442 0.00442 0.00047 -0.00138 0.00125 -0.00072 0.00116 -0.00067 0.00047 0.00124 -0.00138 0.00116 -0.00071 -0.00067 0.00037 0.00015 -0.00038 0.00037 0.00015 -0.00037 0.00135 -0.00129 0.00639 0.00248 -0.00015 0.00752 0.00180 -0.00084 0.00684 0.00115 0.00243 0.00334 -0.00034 0.00093 0.00184 -0.00031 0.00097 0.00188 -0.00049 0.00187 0.00034 0.00270 0.00076 0.00312 -0.00133 0.00130 -0.00637 -0.00246 0.00017 -0.00750 -0.00179 0.00085 -0.00683 -0.00120 -0.00338 -0.00246 0.00030 -0.00188 -0.00096 0.00028 -0.00190 -0.00099 0.00044 -0.00188 -0.00038 -0.00270 -0.00080 -0.00313 0.00003 0.00228 0.00175 -0.00171 0.00054 0.00001 -0.00224 0.00001 -0.00051 0.00003 0.00246 -0.00244 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="115">3.58697 2.94223 2.97966 2.89736 2.07657 2.94223 2.97970 2.89735 2.07656 2.07699 2.96559 2.08350 2.08523 2.08522 2.08350 2.58808 2.06554 2.06554 1.77255 1.70002 2.03872 1.86531 2.00773 2.03769 1.77256 1.70001 2.03874 1.86529 2.00773 2.03770 1.98984 1.98984 1.82827 1.65671 2.00263 2.00263 1.80279 1.93534 1.92049 1.97155 1.93739 1.89523 1.80280 1.92052 1.93531 1.93739 1.97154 1.89523 1.87717 2.17891 2.22537 1.87717 2.17891 2.22537 -1.11339 0.96427 3.06125 -3.01557 -0.93791 1.15907 1.08515 -3.12038 -1.02340 -0.60750 -2.72421 1.46188 1.16413 -0.95258 -3.04967 -2.82636 1.34011 -0.75698 0.60865 -2.59228 -1.21543 1.86683 2.79186 -0.40906 1.11343 -0.96423 -3.06121 3.01558 0.93793 -1.15905 -1.08511 3.12042 1.02344 0.60741 -1.46198 2.72410 -1.16421 3.04957 0.95247 2.82629 0.75689 -1.34021 -0.60869 2.59227 1.21539 -1.86684 -2.79192 0.40904 0.00005 2.05769 -2.09195 2.09209 -2.13346 0.00008 -2.05755 0.00009 2.13363 0.00002 3.08020 -3.08018 -0.00001</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">0.000634 0.000139 0.008299 0.001340</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">-1.019291e-05</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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 2 2 2 3 3 3 3 4 5 5 5 6 6 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">4 4 5 7 9 4 6 8 10 11 6 12 13 14 15 8 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.8956 1.5575 1.577 1.5328 1.0992 1.5575 1.577 1.5328 1.0992 1.0995 1.5697 1.1028 1.1036 1.1036 1.1028 1.3699 1.0939 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0005|-DE/DX =   -0.0006|-DE/DX =   -0.0006</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">4 4 4 5 5 7 4 4 4 6 6 8 1 1 1 2 2 3 2 2 2 6 6 12 3 3 3 5 5 14 2 2 8 3 3 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">5 7 9 7 9 9 6 8 10 8 10 10 2 3 11 3 11 11 6 12 13 12 13 13 5 14 15 14 15 15 8 16 16 7 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">101.5748 97.4676 116.7303 106.9177 115.0442 116.716 101.5746 97.4678 116.7309 106.9162 115.0438 116.717 114.1458 114.1461 105.0327 94.8271 114.4893 114.4891 103.2656 110.9659 109.9645 113.0028 110.9373 108.6271 103.2657 109.9666 110.9642 110.9377 113.0018 108.6273 107.5327 124.8338 127.5259 107.5329 124.8338 127.5257</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-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 =    0.0|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-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 =    0.0|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">5 5 5 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 5 5 9 9 6 6 6 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 6 6 10 10 2 2 2 12 12 12 13 13 13 2 2 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">1 3 11 1 3 11 1 3 11 6 12 13 6 12 13 6 12 13 8 16 8 16 8 16 1 2 11 1 2 11 1 2 11 5 14 15 5 14 15 5 14 15 7 17 7 17 7 17 3 14 15 3 14 15 3 14 15 3 17 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-63.8697 55.3223 175.0306 -172.9216 -53.7296 65.9787 62.0713 -178.7367 -59.0284 -34.8735 -156.2254 83.568 66.7196 -54.6323 -174.839 -161.9205 76.7276 -43.4791 34.9013 -148.6337 -69.6582 106.8069 159.9186 -23.6163 63.8708 -55.321 -175.0294 172.9211 53.7294 -65.979 -62.07 178.7382 59.0298 34.871 -83.5719 156.2208 -66.7218 174.8353 54.628 161.9185 43.4757 -76.7316 -34.9005 148.634 69.6585 -106.807 -159.9194 23.6151 0.0015 117.7662 -119.9605 119.966 -122.2692 0.004 -117.7606 0.0042 122.2774 -0.0005 176.3412 -176.3417</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="-2.375115"
                                 y3="0.569044"
                                 z3="0.000991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.134094"
                                 y3="0.160985"
                                 z3="-1.141713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.13455"
                                 y3="0.158985"
                                 z3="1.141989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.629262"
                                 y3="0.909479"
                                 z3="0.000945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.154676"
                                 y3="-1.329303"
                                 z3="-0.77882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.154371"
                                 y3="-1.330664"
                                 z3="0.776608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.565656"
                                 y3="0.443378"
                                 z3="-0.673685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.565929"
                                 y3="0.442175"
                                 z3="0.673887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.114215"
                                 y3="0.444476"
                                 z3="-2.166829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.113346"
                                 y3="0.440677"
                                 z3="2.167702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.506776"
                                 y3="2.005436"
                                 z3="0.001876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.610856"
                                 y3="-2.000218"
                                 z3="-1.192922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.125578"
                                 y3="-1.652375"
                                 z3="-1.18502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.125114"
                                 y3="-1.654438"
                                 z3="1.182627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.611323"
                                 y3="-2.002301"
                                 z3="1.189236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.374249"
                                 y3="0.58559"
                                 z3="-1.360765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.374798"
                                 y3="0.583173"
                                 z3="1.360892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H9Cl"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">119.5279</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H9Cl/c8-7-5-1-2-6(7)4-3-5/h1-2,5-7H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:17ClCCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1804248 1.5035685 1.4697826</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="106">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="106">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="106">0.74380 1.22407 0.97375 1.01157 1.07908 0.92388 1.78441 1.80223 1.80242 0.22860 0.22740 0.22760 0.69265 0.91631 0.91659 0.55458 0.94242 0.97338 1.17437 0.81411 0.72863 0.58345 0.84934 0.85135 0.90894 0.04018 0.03704 0.20912 1.17437 0.81411 0.72863 0.58345 0.84932 0.85126 0.90906 0.04014 0.03686 0.20935 1.17455 0.81385 0.73429 0.72513 0.72768 0.94652 0.87745 0.05285 0.33326 0.12578 1.17432 0.81423 0.72507 0.62113 0.93322 0.86004 0.85992 0.26577 0.11223 0.10237 1.17432 0.81423 0.72507 0.62113 0.93322 0.86015 0.85982 0.26576 0.11237 0.10224 1.17444 0.81409 0.75630 0.49716 0.89505 0.76538 0.93337 0.10947 0.23980 0.04334 1.17444 0.81409 0.75630 0.49716 0.89508 0.76536 0.93337 0.10952 0.23974 0.04333 0.52022 0.21758 0.52022 0.21758 0.51261 0.16367 0.51737 0.25402 0.51433 0.22999 0.51434 0.22999 0.51737 0.25402 0.52290 0.22416 0.52290 0.22416</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9224 -0.2623 -0.0006</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9402</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.6954 -54.8012 -51.9627</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.4594 0.0027 -0.0028</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.5423 0.3519 3.1904 1.4594 0.0027 -0.0028</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">59.9967 -7.0227 -0.0173 13.7181 -6.0710 -0.0111 18.8157 -0.8774 -0.0087 -0.0035</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-708.0025 -309.2227 -265.8118 44.2848 0.0875 18.7804 -0.0152 0.0715 -0.0325 -176.2253 -156.4081 -98.5276 -0.0217 0.0120 11.4387</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="-2.49191"
                                 y3="0.62962"
                                 z3="0.001054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.133537"
                                 y3="0.155713"
                                 z3="-1.146595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.133983"
                                 y3="0.153723"
                                 z3="1.14687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.615154"
                                 y3="0.89633"
                                 z3="0.000927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.14836"
                                 y3="-1.353421"
                                 z3="-0.785988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.148031"
                                 y3="-1.354799"
                                 z3="0.783728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.562001"
                                 y3="0.465339"
                                 z3="-0.684833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.562267"
                                 y3="0.464143"
                                 z3="0.685092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.127172"
                                 y3="0.445034"
                                 z3="-2.174466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.126336"
                                 y3="0.441233"
                                 z3="2.175348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.482217"
                                 y3="1.98777"
                                 z3="0.00185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.622891"
                                 y3="-2.012997"
                                 z3="-1.217689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.133198"
                                 y3="-1.657465"
                                 z3="-1.180414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.132677"
                                 y3="-1.659606"
                                 z3="1.178038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.623454"
                                 y3="-2.015083"
                                 z3="1.213928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.4197"
                                 y3="0.595462"
                                 z3="-1.351206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.420226"
                                 y3="0.593103"
                                 z3="1.351355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H9Cl"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">119.5279</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H9Cl/c8-7-5-1-2-6(7)4-3-5/h1-2,5-7H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:17ClCCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 2.904249 0.000000 2.904253 2.293465 0.000000 1.895613 1.557517 1.557516 0.000000 3.169246 1.577019 2.467214 2.428686 0.000000 3.169270 2.467199 1.577036 2.428696 1.569717 0.000000 4.114806 1.532841 2.343390 2.322935 2.498691 2.897202 0.000000 4.114808 2.343389 1.532839 2.322936 2.897216 2.498679 1.369926 0.000000 3.218532 1.099180 3.344299 2.274672 2.272171 3.462765 2.252271 3.321392 0.000000 3.218537 3.344302 1.099179 2.274678 3.462771 2.272181 3.321400 2.252281 4.349816 0.000000 2.425580 2.248224 2.248222 1.099506 3.449016 3.449026 2.639726 2.639729 2.691179 2.691193 0.000000 4.262716 2.224371 3.244202 3.388506 1.102830 2.243483 2.703334 3.261783 2.742250 4.254091 4.326047 0.000000 2.910795 2.212097 3.209735 2.861085 1.103594 2.218110 3.466409 3.904723 2.533916 4.084047 3.887064 1.792105 0.000000 2.910905 3.209766 2.212140 2.861159 2.218114 1.103593 3.904738 3.466415 4.084096 2.533945 3.887142 2.991056 2.358454 0.000000 4.262747 3.244139 2.224364 3.388488 2.243471 1.102831 3.261696 2.703257 4.254037 2.742262 4.326023 2.431619 2.991085 1.792107 0.000000 5.094476 2.337046 3.414677 3.336034 3.273003 3.867131 1.093907 2.213356 2.680847 4.352317 3.491475 3.170238 4.210455 4.909358 4.076930 0.000000 5.094481 3.414676 2.337045 3.336036 3.867148 3.272990 2.213354 1.093907 4.352308 2.680860 3.491480 4.077029 4.909352 4.210447 3.170159 2.702562 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1084893 1.4225797 1.3859956</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= 105 106 106 106 106 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 2485 NPrTT= 12129 LenC2= 2431 LenP2D= 8897.</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= 106 RedAO= T EigKep= 1.98D-03 NBF= 106</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106</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= 106 106 106 106 106 MxSgAt= 17 MxSgA2= 17.</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">-731.550616244522</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.585029312511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034413067990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.696510116786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111480804275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.698241110356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001730993570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.699412462387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001171352030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.699435743451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023281064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.699438668249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002924799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.699607431175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168762926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.699607547735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.699607546182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.699607554750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.699607555045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.699607555051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.699607555065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-731.699607555</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.292962200835e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.624897603517e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.134529024780e+02</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=17087801.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       53564 IEndB=       53564 NGot=   402653184 MDV=   386516665</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   386516665 LenY=   386504988</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=   5671 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">7.56333054e-01 -1.03181750e-01 -2.36437332e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">17 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044443922 -0.002370077 0.000006561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003964792 0.004442994 0.004465366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003965066 0.004456927 -0.004455129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033092087 0.000984412 -0.000005947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001727512 -0.006967524 -0.004410006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001728419 -0.006976784 0.004396989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012296709 0.001565576 -0.013953665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012294346 0.001545343 0.013960692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000956375 0.001677463 -0.004237291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000954670 0.001669648 0.004239935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003054061 -0.002777906 -0.000002582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002794081 -0.000283536 -0.001883402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002290490 0.000438016 0.000019517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002291100 0.000435806 -0.000018819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002795987 -0.000287037 0.001881280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014657294 0.001229970 -0.007448586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014660175 0.001216709 0.007445085</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044443922</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009563374</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">-731.706319100358</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706417277642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098177285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706412619332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004658310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706421504569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008885237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706593864519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000172359950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706593872343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706593959901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706594006264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706594008927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706594009009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706594009015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706594009010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-731.706594009</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">7.289284697285e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.608461706873e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.054701104335e+02</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=17087119.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       53564 IEndB=       53564 NGot=   402653184 MDV=   386516665</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   386516665 LenY=   386504988</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=   5671 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="106">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="106">O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="106">-100.676805 -9.958572 -9.919646 -9.919644 -9.911012 -9.910547 -9.897173 -9.897111 -9.155704 -6.980815 -6.968165 -6.967968 -0.823962 -0.737779 -0.676379 -0.659119 -0.618083 -0.530569 -0.501306 -0.472657 -0.471858 -0.435778 -0.396083 -0.358780 -0.351155 -0.328646 -0.328035 -0.316982 -0.301934 -0.301110 -0.277769 -0.246303 -0.241717 -0.221846 -0.034978 -0.010307 0.090975 0.105463 0.108369 0.117050 0.123609 0.128266 0.131017 0.143095 0.149983 0.169798 0.170249 0.208989 0.224035 0.234775 0.247825 0.264689 0.280688 0.281697 0.290708 0.303872 0.320786 0.327730 0.344605 0.346910 0.391730 0.395626 0.399490 0.422295 0.422819 0.444937 0.452527 0.474047 0.513863 0.516288 0.537630 0.547753 0.639873 0.644827 0.646899 0.724437 0.749501 0.751759 0.896805 0.906795 0.966511 0.979657 1.016327 1.047110 1.062224 1.086563 1.124489 1.165880 1.187961 1.197186 1.235071 1.290944 1.330468 1.459198 5.924321 5.928201 5.949596 8.732657 22.399727 22.532384 22.581058 22.587582 22.636526 22.656298 22.688706 217.616361</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="106">137.017050 15.958246 15.958141 15.958487 15.955141 15.957271 15.959296 15.957565 21.398103 20.480182 20.496834 20.496939 1.386093 2.651926 1.497485 1.467035 1.845704 1.397428 1.499331 0.986328 1.303514 1.057000 1.124498 1.476863 1.179035 1.266306 1.288957 1.716809 1.264450 1.293058 1.357370 2.280720 2.215531 1.315538 1.394426 2.577863 1.209178 1.187664 1.166203 1.106982 1.278430 1.162104 1.261883 1.211592 1.171486 1.466456 1.422735 1.228962 1.616984 1.434375 1.381296 1.191576 1.417525 1.166731 1.227500 1.455638 1.465514 1.415721 1.304106 1.370810 1.897535 1.617659 1.465338 2.894134 2.448254 2.642018 2.062515 1.705163 1.957371 1.602312 1.976994 1.985467 1.927546 2.964306 2.661209 2.712744 3.154168 3.206616 2.953850 2.917514 3.085390 3.095916 3.285656 3.184836 3.270573 2.716617 2.978273 2.780425 2.715095 2.700308 2.752179 2.669417 2.918228 2.831484 16.520240 16.545413 16.551858 34.795597 57.406424 57.409282 57.423797 57.410762 57.368949 57.379568 57.381382 561.789428</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.289284697285D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT228.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-28T10:38:35.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
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                        <list dictRef="x:label">
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                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="106">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="106">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="106">0.74382 1.22405 0.97406 1.01184 1.07935 0.92984 1.78316 1.80228 1.80221 0.22927 0.22780 0.22795 0.66924 0.91208 0.90980 0.59819 0.97392 0.99176 1.17438 0.81412 0.72962 0.59057 0.84499 0.85016 0.90945 0.03846 0.04600 0.20265 1.17438 0.81412 0.72962 0.59057 0.84497 0.85006 0.90957 0.03841 0.04580 0.20290 1.17468 0.81380 0.73774 0.73701 0.67648 0.94547 0.87367 0.08920 0.28992 0.10743 1.17435 0.81424 0.72567 0.62819 0.93209 0.85176 0.85509 0.25170 0.11190 0.10335 1.17435 0.81424 0.72567 0.62819 0.93208 0.85187 0.85498 0.25169 0.11203 0.10323 1.17448 0.81411 0.75585 0.51299 0.88895 0.75895 0.92230 0.10476 0.24069 0.04124 1.17448 0.81411 0.75585 0.51298 0.88897 0.75893 0.92230 0.10481 0.24064 0.04123 0.51651 0.22573 0.51651 0.22573 0.51271 0.17445 0.51540 0.26088 0.51288 0.23676 0.51289 0.23676 0.51540 0.26089 0.51260 0.24461 0.51260 0.24461</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.090610 -0.200395 -0.200396 -0.445401 -0.448320 -0.448315 -0.214318 -0.214316 0.257759 0.257759 0.312836 0.223716 0.250357 0.250356 0.223713 0.242788 0.242788</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">9.46197343e-01 -1.50605134e-01 -3.14390837e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4050 -0.3828 -0.0008</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4353</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.3189 -55.1150 -51.9919</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.8545 0.0031 -0.0031</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.8436 0.3603 3.4834 1.8545 0.0031 -0.0031</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">68.1105 -9.2702 -0.0200 15.5699 -7.4993 -0.0133 20.2278 -1.7184 -0.0095 -0.0029</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-754.3247 -321.5397 -268.4961 53.0934 0.0977 26.1270 -0.0220 0.0794 -0.0375 -186.8223 -164.7426 -100.7871 -0.0247 0.0156 13.5226</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">-731.706594</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.384E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.807E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.8576479,0.2678449,2.589803,1.378753,0.0023017,-0.0022846</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H9Cl1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9461973 -0.1506051 -0.0003144</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="-2.49191042"
                        y3="0.62962043"
                        z3="0.00105421">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000235013 -0.000078727 -0.000000080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000588825 -0.000150202 -0.000451151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000589044 -0.000152497 0.000450343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.001643230 0.000382231 -0.000000295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000108489 0.000271677 0.000269517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000106837 0.000271254 -0.000269026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000728429 -0.000034820 0.000488069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000727773 -0.000032257 -0.000487493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000091155 -0.000119683 0.000148696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000091253 -0.000119387 -0.000148836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000620418 -0.000137560 -0.000000244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000109278 0.000111487 0.000047418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000159782 -0.000146754 -0.000070611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000160019 -0.000146092 0.000069988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000109382 0.000111063 -0.000046836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000567020 -0.000015220 0.000308561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000567334 -0.000014512 -0.000308021</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.13353692"
                        y3="0.15571252"
                        z3="-1.14659451"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.13398295"
                        y3="0.15372301"
                        z3="1.14686996"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.6151544"
                        y3="0.89633035"
                        z3="0.00092713"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.14836027"
                        y3="-1.35342126"
                        z3="-0.78598839"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.14803082"
                        y3="-1.35479895"
                        z3="0.78372755"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.56200096"
                        y3="0.46533926"
                        z3="-0.68483308"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.56226688"
                        y3="0.46414307"
                        z3="0.68509195"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.1271722"
                        y3="0.44503407"
                        z3="-2.17446621"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.12633634"
                        y3="0.44123309"
                        z3="2.17534782"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.48221662"
                        y3="1.98777014"
                        z3="0.00185033"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.62289085"
                        y3="-2.01299735"
                        z3="-1.21768947"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.13319765"
                        y3="-1.657465"
                        z3="-1.18041436"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.13267741"
                        y3="-1.65960646"
                        z3="1.17803819"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.62345373"
                        y3="-2.01508281"
                        z3="1.2139284"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.41969959"
                        y3="0.59546221"
                        z3="-1.35120589"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.42022625"
                        y3="0.59310269"
                        z3="1.35135538"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">119.5279</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H9Cl/c8-7-5-1-2-6(7)4-3-5/h1-2,5-7H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:17ClCCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000269441</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H9Cl)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.49191"
                        y3="0.62962"
                        z3="0.00105"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.13354"
                        y3="0.15571"
                        z3="-1.1466"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.13398"
                        y3="0.15372"
                        z3="1.14687"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.61515"
                        y3="0.89633"
                        z3="0.00093"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.14836"
                        y3="-1.35342"
                        z3="-0.78599"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.14803"
                        y3="-1.3548"
                        z3="0.78373"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.5620"
                        y3="0.46534"
                        z3="-0.68483"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.56227"
                        y3="0.46414"
                        z3="0.68509"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.12717"
                        y3="0.44503"
                        z3="-2.17447"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.12634"
                        y3="0.44123"
                        z3="2.17535"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.48222"
                        y3="1.98777"
                        z3="0.00185"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.62289"
                        y3="-2.0130"
                        z3="-1.21769"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.1332"
                        y3="-1.65747"
                        z3="-1.18041"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.13268"
                        y3="-1.65961"
                        z3="1.17804"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.62345"
                        y3="-2.01508"
                        z3="1.21393"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.4197"
                        y3="0.59546"
                        z3="-1.35121"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.42023"
                        y3="0.5931"
                        z3="1.35136"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
               </bondArray>
               <formula concise="C7H9Cl"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">119.5279</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/C7H9Cl/c8-7-5-1-2-6(7)4-3-5/h1-2,5-7H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:17ClCCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;/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-13053.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=000269441-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000269441</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">35 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">34.9688527 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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">0.001610 0.000377 0.010025 0.002461</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.322107e-05</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">442.3565584318</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">34</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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="-2.49191"
                                 y3="0.62962"
                                 z3="0.001054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.133537"
                                 y3="0.155713"
                                 z3="-1.146595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.133983"
                                 y3="0.153723"
                                 z3="1.14687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.615154"
                                 y3="0.89633"
                                 z3="0.000927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.14836"
                                 y3="-1.353421"
                                 z3="-0.785988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.148031"
                                 y3="-1.354799"
                                 z3="0.783728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.562001"
                                 y3="0.465339"
                                 z3="-0.684833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.562267"
                                 y3="0.464143"
                                 z3="0.685092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.127172"
                                 y3="0.445034"
                                 z3="-2.174466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.126336"
                                 y3="0.441233"
                                 z3="2.175348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.482217"
                                 y3="1.98777"
                                 z3="0.00185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.622891"
                                 y3="-2.012997"
                                 z3="-1.217689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.133198"
                                 y3="-1.657465"
                                 z3="-1.180414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.132677"
                                 y3="-1.659606"
                                 z3="1.178038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.623454"
                                 y3="-2.015083"
                                 z3="1.213928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.4197"
                                 y3="0.595462"
                                 z3="-1.351206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.420226"
                                 y3="0.593103"
                                 z3="1.351355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H9Cl"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">119.5279</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H9Cl/c8-7-5-1-2-6(7)4-3-5/h1-2,5-7H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:17ClCCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 2.904248 0.000000 2.904253 2.293466 0.000000 1.895613 1.557517 1.557516 0.000000 3.169245 1.577019 2.467213 2.428685 0.000000 3.169269 2.467200 1.577036 2.428696 1.569717 0.000000 4.114805 1.532841 2.343390 2.322934 2.498691 2.897203 0.000000 4.114808 2.343390 1.532839 2.322936 2.897216 2.498679 1.369926 0.000000 3.218532 1.099179 3.344299 2.274671 2.272171 3.462766 2.252271 3.321391 0.000000 3.218538 3.344303 1.099179 2.274679 3.462770 2.272181 3.321400 2.252281 4.349816 0.000000 2.425580 2.248224 2.248222 1.099506 3.449015 3.449026 2.639727 2.639730 2.691179 2.691193 0.000000 4.262716 2.224371 3.244202 3.388505 1.102830 2.243483 2.703334 3.261783 2.742250 4.254091 4.326046 0.000000 2.910794 2.212098 3.209735 2.861085 1.103594 2.218111 3.466410 3.904723 2.533916 4.084047 3.887063 1.792105 0.000000 2.910904 3.209766 2.212139 2.861159 2.218113 1.103592 3.904737 3.466414 4.084095 2.533944 3.887141 2.991055 2.358453 0.000000 4.262747 3.244140 2.224365 3.388487 2.243470 1.102831 3.261695 2.703257 4.254037 2.742262 4.326023 2.431618 2.991085 1.792107 0.000000 5.094476 2.337046 3.414677 3.336034 3.273003 3.867131 1.093907 2.213356 2.680847 4.352318 3.491476 3.170238 4.210455 4.909357 4.076930 0.000000 5.094480 3.414676 2.337044 3.336036 3.867147 3.272990 2.213354 1.093906 4.352307 2.680859 3.491480 4.077028 4.909352 4.210446 3.170159 2.702562 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H9Cl</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="2.195313"
                                 y3="-0.238703"
                                 z3="0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.472075"
                                 y3="-0.170175"
                                 z3="-1.146735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.472084"
                                 y3="-0.170236"
                                 z3="1.146731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.381272"
                                 y3="-0.788795"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.423753"
                                 y3="1.363996"
                                 z3="-0.784832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.423785"
                                 y3="1.363966"
                                 z3="0.784885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.836379"
                                 y3="-0.694637"
                                 z3="-0.684983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.836385"
                                 y3="-0.694667"
                                 z3="0.684943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.170583"
                                 y3="-0.415426"
                                 z3="-2.174912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.170595"
                                 y3="-0.415514"
                                 z3="2.174903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.416514"
                                 y3="-1.887736"
                                 z3="-0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.286793"
                                 y3="1.898469"
                                 z3="-1.215799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.502999"
                                 y3="1.81516"
                                 z3="-1.17917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.502914"
                                 y3="1.815181"
                                 z3="1.179283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.286888"
                                 y3="1.898367"
                                 z3="1.215819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.664374"
                                 y3="-0.953603"
                                 z3="-1.351312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.664387"
                                 y3="-0.953661"
                                 z3="1.35125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C7H9Cl"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">119.5279</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H9Cl/c8-7-5-1-2-6(7)4-3-5/h1-2,5-7H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:17ClCCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.1084896 1.4225799 1.3859959</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= 2485 NPrTT= 12129 LenC2= 2431 LenP2D= 8897.</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= 106 RedAO= T EigKep= 1.98D-03 NBF= 106</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106</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= 106 106 106 106 106 MxSgAt= 17 MxSgA2= 17.</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">-731.568112519917</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.596724762409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028612242492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.702080122351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105355359942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.703488639581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001408517230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706309906518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002821266937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706336849958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026943440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706341234731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004384773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706525034828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000183800097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706525227955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706525222378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706525250463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706525251465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706525251519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706525251534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.706525251530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-731.706525252</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.289288778523e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.608462344758e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.054703832225e+02</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=17087295.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       53740 IEndB=       53740 NGot=   402653184 MDV=   386516489</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   386516489 LenY=   386504812</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=   5671 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 402652904 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=17083012.</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= 5671 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 4.53D-15 1.85D-09 XBig12= 1.04D+02 7.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 4.53D-15 1.85D-09 XBig12= 3.11D+01 2.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 4.53D-15 1.85D-09 XBig12= 1.61D-01 7.61D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 4.53D-15 1.85D-09 XBig12= 7.34D-05 1.27D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 4 Test12= 4.53D-15 1.85D-09 XBig12= 1.15D-08 1.82D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.53D-15 1.85D-09 XBig12= 1.10D-12 1.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.44D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 237 with 54 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 75.32 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">88.499 6.405 65.265 0.000 0.000 72.207</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">152.428 16.238 102.924 0.000 -0.001 137.424</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">PT339.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-28T10:40:08.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-100.67680 -9.95857 -9.91964 -9.91964 -9.91099 -9.91053 -9.89717 -9.89710 -9.15570 -6.98081 -6.96816 -6.96796 -0.82395 -0.73777 -0.67638 -0.65912 -0.61808 -0.53057 -0.50130 -0.47265 -0.47185 -0.43577 -0.39608 -0.35878 -0.35115 -0.32864 -0.32803 -0.31698 -0.30194 -0.30111 -0.27777 -0.24630 -0.24172 -0.22184</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="72">-0.03497 -0.01031 0.09099 0.10546 0.10837 0.11705 0.12362 0.12827 0.13101 0.14311 0.14999 0.16980 0.17025 0.20899 0.22403 0.23478 0.24782 0.26472 0.28068 0.28170 0.29072 0.30386 0.32079 0.32779 0.34462 0.34692 0.39172 0.39563 0.39957 0.42230 0.42281 0.44494 0.45253 0.47403 0.51386 0.51627 0.53762 0.54781 0.63988 0.64483 0.64694 0.72460 0.74951 0.75183 0.89680 0.90681 0.96651 0.97965 1.01633 1.04712 1.06224 1.08658 1.12452 1.16590 1.18794 1.19719 1.23507 1.29096 1.33051 1.45920 5.92433 5.92821 5.94961 8.73267 22.39974 22.53239 22.58107 22.58759 22.63653 22.65631 22.68872 217.61637</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">-0.090596 -0.200485 -0.200485 -0.445426 -0.448121 -0.448120 -0.214343 -0.214342 0.257786 0.257785 0.312828 0.223643 0.250311 0.250312 0.223640 0.242805 0.242806</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">Cl C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.090596 0.057301 0.057301 -0.132598 0.025833 0.025833 0.028462 0.028464</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">-9.58128200e-01 4.56548832e-03 -4.76799638e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.84994760e+01 6.40453579e+00 6.52647586e+01 8.99910639e-05 -1.35089905e-04 7.22072042e+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">-27.3042 -13.3272 -0.0030 -0.0029 0.0027 13.9822 192.2800 216.2222 267.0552</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="45">192.2607 216.2176 267.0537 344.2843 398.3818 485.0550 654.7239 696.3124 748.4715 782.6099 783.7732 819.2331 832.4240 876.0826 904.0976 928.5757 937.9027 973.9719 1001.9608 1027.1041 1030.2189 1086.2428 1125.5917 1147.2718 1154.1069 1203.0979 1217.9124 1230.8584 1255.9307 1266.3784 1267.4276 1302.7493 1314.5091 1454.3463 1470.2657 1569.3597 3017.2793 3029.4129 3078.3173 3095.9012 3098.3960 3100.4011 3114.0796 3151.6882 3183.4507</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">5.2270 3.2626 2.0709 3.7605 3.3815 2.8846 4.5435 1.7390 2.9926 4.1748 3.5928 1.7198 2.2714 2.4538 2.5006 1.5316 1.5724 2.2376 3.6425 2.0328 1.4102 1.1712 1.1213 2.0967 1.2425 1.2337 1.1466 1.3134 1.4601 1.6329 1.3910 1.4593 1.7292 1.0787 1.0966 5.6014 1.0581 1.0613 1.1054 1.0943 1.0888 1.0997 1.0939 1.0879 1.1094</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.1138 0.0899 0.0870 0.2626 0.3162 0.3999 1.1475 0.4968 0.9878 1.5065 1.3004 0.6801 0.9273 1.1096 1.2043 0.7781 0.8150 1.2506 2.1545 1.2635 0.8818 0.8142 0.8371 1.6260 0.9750 1.0521 1.0020 1.1723 1.3570 1.5429 1.3165 1.4592 1.7605 1.3443 1.3966 8.1282 5.6758 5.7388 6.1715 6.1794 6.1587 6.2281 6.2502 6.3670 6.6243</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">1.8738 0.7676 0.0361 4.8784 10.0679 0.0876 0.0691 64.0700 27.2082 3.2023 53.6179 17.9237 8.8182 14.2476 6.3670 2.2327 0.0003 3.9182 1.5153 0.0212 0.3357 1.7163 14.7626 0.4822 0.3433 0.5984 3.5234 2.3308 1.6449 27.8213 1.0410 3.6406 13.2417 5.6232 9.3874 2.7648 26.7265 41.9011 1.2127 11.9816 42.5762 26.9661 10.6648 6.7988 19.2979</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">17 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000155237 0.000169416 -0.000355695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000705110 -0.000016689 0.000503045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000705489 -0.000013460 -0.000503281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000097957 -0.000149577 0.000118304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000098616 -0.000148616 -0.000119177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000645661 -0.000098294 -0.000000169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000082281 0.000095624 0.000095322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000163826 -0.000095428 -0.000010691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000162715 -0.000093595 0.000011501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000083659 0.000094912 -0.000094216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000560322 0.000003062 0.000293066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000560108 0.000003806 -0.000292249</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.133537"
                        y3="0.155713"
                        z3="-1.146595"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.133983"
                        y3="0.153723"
                        z3="1.14687"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.615154"
                        y3="0.89633"
                        z3="0.000927"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.14836"
                        y3="-1.353421"
                        z3="-0.785988"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.148031"
                        y3="-1.354799"
                        z3="0.783728"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.562001"
                        y3="0.465339"
                        z3="-0.684833"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.562267"
                        y3="0.464143"
                        z3="0.685092"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.127172"
                        y3="0.445034"
                        z3="-2.174466"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.126336"
                        y3="0.441233"
                        z3="2.175348"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.482217"
                        y3="1.98777"
                        z3="0.00185"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.622891"
                        y3="-2.012997"
                        z3="-1.217689"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.133198"
                        y3="-1.657465"
                        z3="-1.180414"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.132677"
                        y3="-1.659606"
                        z3="1.178038"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.623454"
                        y3="-2.015083"
                        z3="1.213928"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.4197"
                        y3="0.595462"
                        z3="-1.351206"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.420226"
                        y3="0.593103"
                        z3="1.351355"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">119.5279</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H9Cl/c8-7-5-1-2-6(7)4-3-5/h1-2,5-7H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:17ClCCCCCC3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
