<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276237</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Mar-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.24643"
                        y3="-1.19483"
                        z3="-0.22119"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.6078"
                        y3="-1.58055"
                        z3="-1.49948"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.36595"
                        y3="-2.32196"
                        z3="0.01991"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.62674"
                        y3="-1.69231"
                        z3="1.09511"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.16662"
                        y3="1.23004"
                        z3="0.06514"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.25864"
                        y3="0.84538"
                        z3="-0.00453"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.9583"
                        y3="0.04054"
                        z3="0.07993"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.34177"
                        y3="-0.58218"
                        z3="-0.0335"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.0457"
                        y3="-1.16592"
                        z3="0.0201"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.33588"
                        y3="0.12119"
                        z3="0.13953"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.76315"
                        y3="2.47826"
                        z3="0.10986"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.40423"
                        y3="1.61994"
                        z3="-0.04246"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.55572"
                        y3="-1.23178"
                        z3="-0.10016"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.94977"
                        y3="1.39412"
                        z3="0.18156"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.17088"
                        y3="2.5470"
                        z3="0.16865"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.65429"
                        y3="0.9684"
                        z3="-0.1105"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7120"
                        y3="-0.42104"
                        z3="-0.13796"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.19488"
                        y3="-1.09462"
                        z3="0.16325"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.16903"
                        y3="3.3907"
                        z3="0.0987"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.35746"
                        y3="2.7073"
                        z3="-0.02125"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.62611"
                        y3="-2.32199"
                        z3="-0.12309"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.03812"
                        y3="1.4672"
                        z3="0.22257"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.65395"
                        y3="3.52599"
                        z3="0.20284"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.57165"
                        y3="1.56021"
                        z3="-0.14145"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <formula concise="C14H6Cl2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.0545999999998</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/C14H6Cl2O2/c15-7-4-5-8-9-2-1-3-10(14(16)18)12(9)13(17)11(8)6-7/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,14,16,12,13,17,6,5,10,8,7,9,18,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s7;s5;s6;s8;s10;s11s14;s12;s1s13s16;s2s4s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20374.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=000276237.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">000276237</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">17 18 9 18 6 7 11 8 12 9 10 9 13 14 18 15 19 16 20 17 21 15 22 23 17 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.7205 1.7808 1.1996 1.1883 1.4779 1.429 1.3842 1.4303 1.3834 1.5139 1.3812 1.5062 1.3784 1.4139 1.4888 1.4106 1.0889 1.4113 1.0886 1.4127 1.0927 1.3914 1.0916 1.0922 1.3909 1.0921</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">6 6 7 5 5 8 5 5 9 6 6 9 3 3 7 7 7 14 5 5 15 6 6 16 8 8 17 10 10 15 11 11 14 12 12 17 1 1 13 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">7 11 11 8 12 12 9 10 10 9 13 13 7 8 8 14 18 18 15 19 19 16 20 20 17 21 21 15 22 22 14 23 23 17 24 24 13 16 16 4 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">108.5493 130.6821 120.7684 108.469 130.8566 120.6744 109.2072 120.292 130.5007 109.4243 121.5019 129.0738 127.3771 128.2726 104.35 119.1377 121.9002 118.9621 118.3839 121.3449 120.2711 118.4459 121.5451 120.009 116.8504 121.8648 121.2849 120.1757 119.6242 120.2 121.2418 119.1015 119.6566 119.9255 119.6837 120.3908 118.2392 119.1589 122.6019 120.7084 109.9828 129.265</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 10 10 5 5 9 9 6 6 13 13 6 6 9 9 7 7 18 18 7 7 14 14 5 5 19 19 6 6 20 20 8 8 21 21 10 10 22 22 12 12 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">8 12 8 12 9 10 9 10 15 19 15 19 9 13 9 13 16 20 16 20 3 8 3 8 14 18 14 18 3 7 3 7 17 21 17 21 15 22 15 22 2 4 2 4 14 23 14 23 17 24 17 24 1 16 1 16 11 23 11 23 1 13 1 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-0.0401 -179.9787 179.7978 -0.1409 -0.0458 179.866 -179.9027 0.0091 -179.7425 0.1561 0.0786 179.9772 0.1105 -179.9216 -179.9434 0.0244 179.9224 -0.0611 -0.0099 -179.9934 -179.6979 0.1083 0.4023 -179.7916 -0.1852 179.7059 179.7053 -0.4037 179.6704 -0.1334 -0.2943 179.9019 -0.0215 179.969 179.9394 -0.0701 0.2751 -179.6266 -179.6192 0.4791 89.6018 -92.8315 -90.5069 87.0597 0.0124 179.9096 -179.8873 0.0098 -0.0057 -179.9951 179.9781 -0.0113 -179.9929 0.0056 0.0166 -179.9849 -0.1904 179.9131 179.7107 -0.1859 -179.9934 0.0081 -0.0041 179.9974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">142</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 42010 LenC2= 7174 LenP2D= 23686.</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= 208 RedAO= T EigKep= 1.78D-04 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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 14 out of a maximum of 142</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="66">0.00171 0.01077 0.01452 0.01590 0.01701 0.01741 0.01747 0.01847 0.02010 0.02018 0.02072 0.02080 0.02084 0.02100 0.02135 0.02167 0.02191 0.02212 0.02490 0.04711 0.06613 0.10384 0.14640 0.15991 0.16002 0.16008 0.16021 0.16040 0.18802 0.22156 0.22474 0.23424 0.23694 0.24474 0.24742 0.24871 0.24955 0.24975 0.25064 0.25161 0.26184 0.28270 0.31213 0.31654 0.34067 0.34517 0.34541 0.34584 0.34606 0.34764 0.34960 0.35148 0.36708 0.38837 0.41147 0.41460 0.42996 0.44500 0.45873 0.45995 0.47019 0.47385 0.48929 0.51525 0.91593 1.04180</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.53256662D-07.</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">0.00098934 0.00000143 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000268 0.00000240 0.00000240</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="132">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="132">3.43574 3.58719 2.37671 2.31841 2.80968 2.69607 2.65686 2.69319 2.65583 2.85545 2.65956 2.84527 2.64914 2.69220 2.82535 2.68067 2.06881 2.68306 2.06897 2.67145 2.06683 2.66954 2.06814 2.06919 2.66775 2.06719 1.89496 2.28327 2.10491 1.89308 2.29665 2.09345 1.89871 2.11036 2.27273 1.90425 2.13401 2.24479 2.22592 2.22406 1.83212 2.06846 2.17028 2.04444 2.06753 2.11842 2.09716 2.07324 2.12589 2.08406 2.03825 2.11646 2.12847 2.09855 2.08653 2.09791 2.11570 2.08937 2.07811 2.09268 2.10140 2.08910 2.07651 2.07194 2.13473 2.09546 1.95277 2.22767 0.02437 -3.12010 -3.10608 0.03263 -0.04949 -3.14012 3.08231 -0.00832 3.11072 -0.01785 -0.01860 3.13601 0.01086 3.13600 -3.12824 -0.00310 -3.13979 0.00134 -0.00135 3.13977 -3.03979 0.05453 0.04454 3.13886 0.03859 -3.10045 -3.03981 0.10433 3.05491 -0.03947 -0.06888 3.11993 0.00563 -3.13585 3.12733 -0.01415 -0.04222 3.12040 3.09700 -0.02356 1.12272 -2.14985 -2.01635 0.99426 0.01477 -3.12592 -3.13967 0.00282 0.00298 -3.14067 -3.13816 0.00137 3.13869 -0.00394 -0.00301 3.13754 0.01590 -3.12659 3.13632 -0.00617 3.14026 -0.00029 0.00072 -3.13984</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="132">0.00013 -0.00021 -0.00002 -0.00027 -0.00001 0.00003 -0.00008 0.00000 -0.00005 -0.00008 -0.00005 -0.00006 0.00002 -0.00006 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00010 -0.00002 -0.00006 0.00000 -0.00001 -0.00007 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00006 0.00000 0.00006 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00005 0.00004 0.00001 -0.00003 -0.00008 0.00012 -0.00003 -0.00006 0.00009 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="132">0.00035 -0.00034 0.00012 -0.00027 0.00002 0.00005 -0.00017 0.00009 -0.00010 -0.00051 -0.00009 -0.00035 0.00003 -0.00016 -0.00033 -0.00010 -0.00005 -0.00007 -0.00004 -0.00030 -0.00006 -0.00010 -0.00004 -0.00001 -0.00019 -0.00006 -0.00011 0.00017 -0.00005 -0.00006 -0.00002 0.00009 0.00004 0.00010 -0.00011 -0.00005 0.00002 0.00003 -0.00021 0.00006 0.00017 -0.00009 -0.00058 0.00066 -0.00006 -0.00001 0.00007 -0.00005 -0.00008 0.00013 -0.00036 -0.00009 0.00045 0.00000 0.00012 -0.00012 0.00011 0.00002 -0.00013 -0.00023 0.00020 0.00004 -0.00011 -0.00042 0.00053 -0.00024 -0.00022 0.00053 -0.00015 0.00001 -0.00098 -0.00082 -0.00006 -0.00085 0.00066 -0.00012 0.00118 0.00108 0.00026 0.00017 0.00030 0.00024 0.00016 0.00010 -0.00023 -0.00013 -0.00006 0.00004 -0.00038 0.00024 0.00050 0.00112 -0.00014 -0.00050 -0.00111 -0.00147 0.00029 -0.00033 0.00035 -0.00027 -0.00008 -0.00005 -0.00015 -0.00012 0.00026 0.00029 0.00060 0.00063 0.00375 0.00447 0.00339 0.00411 -0.00014 -0.00019 -0.00005 -0.00010 0.00000 0.00000 -0.00010 -0.00009 0.00004 0.00002 0.00002 -0.00001 -0.00012 -0.00007 -0.00015 -0.00009 0.00000 0.00002 -0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="132">0.00033 -0.00066 -0.00003 -0.00003 0.00001 0.00005 -0.00004 -0.00002 -0.00001 -0.00003 -0.00004 0.00003 0.00008 -0.00002 0.00028 0.00004 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00002 -0.00004 -0.00004 0.00008 -0.00001 -0.00015 0.00016 0.00004 -0.00007 -0.00001 0.00005 -0.00013 0.00008 0.00003 -0.00002 -0.00006 0.00000 0.00014 -0.00014 -0.00004 0.00007 -0.00003 -0.00005 -0.00006 0.00011 -0.00002 -0.00002 0.00004 0.00007 -0.00005 -0.00001 -0.00005 0.00000 0.00005 -0.00009 0.00008 0.00000 -0.00005 -0.00007 0.00012 0.00009 -0.00020 0.00006 0.00041 0.00024 0.00040 0.00023 -0.00038 0.00042 -0.00037 0.00042 -0.00048 -0.00037 -0.00049 -0.00038 -0.00028 -0.00035 -0.00013 -0.00020 0.00038 0.00015 0.00019 -0.00004 0.00127 0.00021 0.00037 -0.00069 -0.00001 -0.00029 0.00097 0.00070 -0.00101 0.00005 -0.00093 0.00013 0.00013 0.00014 0.00004 0.00005 -0.00031 -0.00034 -0.00006 -0.00009 -0.00045 -0.00091 -0.00072 -0.00118 0.00017 0.00024 0.00006 0.00013 -0.00013 -0.00011 0.00010 0.00012 0.00001 -0.00007 0.00000 -0.00008 0.00024 0.00017 0.00027 0.00020 -0.00001 0.00007 -0.00003 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="132">0.00068 -0.00100 0.00009 -0.00030 0.00003 0.00010 -0.00021 0.00007 -0.00011 -0.00054 -0.00014 -0.00032 0.00011 -0.00018 -0.00005 -0.00006 -0.00005 -0.00004 -0.00004 -0.00032 -0.00007 -0.00013 -0.00001 -0.00002 -0.00019 -0.00008 -0.00015 0.00013 0.00003 -0.00007 -0.00017 0.00024 0.00009 0.00003 -0.00012 0.00000 -0.00011 0.00011 -0.00018 0.00004 0.00011 -0.00009 -0.00044 0.00053 -0.00011 0.00006 0.00004 -0.00009 -0.00014 0.00023 -0.00037 -0.00012 0.00049 0.00007 0.00007 -0.00014 0.00007 0.00001 -0.00008 -0.00032 0.00028 0.00004 -0.00016 -0.00049 0.00065 -0.00015 -0.00042 0.00059 0.00027 0.00025 -0.00057 -0.00059 -0.00045 -0.00043 0.00029 0.00030 0.00068 0.00071 -0.00024 -0.00021 0.00002 -0.00011 0.00003 -0.00009 0.00015 0.00002 0.00013 0.00000 0.00089 0.00045 0.00088 0.00044 -0.00015 -0.00079 -0.00014 -0.00078 -0.00072 -0.00028 -0.00058 -0.00014 0.00005 0.00009 -0.00011 -0.00007 -0.00005 -0.00005 0.00054 0.00054 0.00330 0.00356 0.00267 0.00293 0.00003 0.00005 0.00001 0.00002 -0.00013 -0.00011 0.00000 0.00002 0.00005 -0.00005 0.00002 -0.00009 0.00012 0.00010 0.00012 0.00010 -0.00001 0.00009 -0.00003 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="132">3.43643 3.58619 2.37681 2.31810 2.80970 2.69618 2.65664 2.69326 2.65571 2.85491 2.65942 2.84496 2.64925 2.69202 2.82530 2.68060 2.06877 2.68302 2.06893 2.67113 2.06675 2.66941 2.06813 2.06917 2.66756 2.06710 1.89480 2.28340 2.10494 1.89301 2.29648 2.09369 1.89880 2.11039 2.27262 1.90425 2.13390 2.24490 2.22575 2.22410 1.83224 2.06837 2.16985 2.04497 2.06743 2.11848 2.09720 2.07314 2.12575 2.08429 2.03788 2.11635 2.12896 2.09862 2.08660 2.09777 2.11577 2.08939 2.07803 2.09236 2.10168 2.08914 2.07636 2.07145 2.13538 2.09531 1.95235 2.22827 0.02464 -3.11986 -3.10665 0.03204 -0.04993 -3.14056 3.08260 -0.00802 3.11141 -0.01715 -0.01884 3.13579 0.01088 3.13589 -3.12821 -0.00320 -3.13964 0.00136 -0.00122 3.13977 -3.03891 0.05498 0.04542 3.13930 0.03844 -3.10124 -3.03996 0.10355 3.05419 -0.03975 -0.06946 3.11978 0.00568 -3.13576 3.12722 -0.01422 -0.04227 3.12035 3.09754 -0.02302 1.12602 -2.14629 -2.01368 0.99719 0.01480 -3.12587 -3.13966 0.00285 0.00285 -3.14078 -3.13816 0.00140 3.13875 -0.00399 -0.00300 3.13745 0.01602 -3.12649 3.13644 -0.00606 3.14025 -0.00020 0.00069 -3.13977</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">0.000267 0.000043 0.005761 0.000989</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">-5.674934e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">17 18 9 18 6 7 11 8 12 9 10 9 13 14 18 15 19 16 20 17 21 15 22 23 17 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8181 1.8983 1.2577 1.2268 1.4868 1.4267 1.4059 1.4252 1.4054 1.511 1.4074 1.5057 1.4019 1.4246 1.4951 1.4185 1.0948 1.4198 1.0949 1.4137 1.0937 1.4127 1.0944 1.095 1.4117 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0003|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">6 6 7 5 5 8 5 5 9 6 6 9 3 3 7 7 7 14 5 5 15 6 6 16 8 8 17 10 10 15 11 11 14 12 12 17 1 1 13 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">7 11 11 8 12 12 9 10 10 9 13 13 7 8 8 14 18 18 15 19 19 16 20 20 17 21 21 15 22 22 14 23 23 17 24 24 13 16 16 4 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">108.573 130.8215 120.6025 108.4656 131.5886 119.9456 108.7882 120.9147 130.2179 109.1058 122.2696 128.6167 127.536 127.4293 104.9729 118.5141 124.348 117.1378 118.461 121.3764 120.1584 118.7877 121.8047 119.4076 116.7832 121.2643 121.9524 120.2383 119.5494 120.2012 121.2206 119.7122 119.0672 119.9018 120.4013 119.6968 118.9754 118.7133 122.3113 120.0609 111.8852 127.6363</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 10 10 5 5 9 9 6 6 13 13 6 6 9 9 7 7 18 18 7 7 14 14 5 5 19 19 6 6 20 20 8 8 21 21 10 10 22 22 12 12 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">8 12 8 12 9 10 9 10 15 19 15 19 9 13 9 13 16 20 16 20 3 8 3 8 14 18 14 18 3 7 3 7 17 21 17 21 15 22 15 22 2 4 2 4 14 23 14 23 17 24 17 24 1 16 1 16 11 23 11 23 1 13 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">1.3965 -178.7688 -177.9653 1.8694 -2.8353 -179.9158 176.6035 -0.4769 178.2312 -1.023 -1.0659 179.6799 0.6221 179.6796 -179.2352 -0.1777 -179.8966 0.0767 -0.0775 179.8958 -174.1672 3.1241 2.5522 179.8435 2.2111 -177.6426 -174.1684 5.9779 175.0337 -2.2614 -3.9463 178.7586 0.3226 -179.671 179.1827 -0.8109 -2.4192 178.7859 177.4451 -1.3498 64.3273 -123.1772 -115.5283 56.9672 0.8464 -179.1018 -179.89 0.1618 0.1708 -179.9473 -179.8032 0.0787 179.8339 -0.2256 -0.1726 179.7679 0.9112 -179.1402 179.6982 -0.3532 179.9238 -0.0168 0.0411</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.246429"
                                 y3="-1.19483"
                                 z3="-0.221186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.607804"
                                 y3="-1.58055"
                                 z3="-1.499479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.365954"
                                 y3="-2.321964"
                                 z3="0.019912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.62674"
                                 y3="-1.692308"
                                 z3="1.095113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.166616"
                                 y3="1.230043"
                                 z3="0.065144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.258638"
                                 y3="0.845376"
                                 z3="-0.004534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.958304"
                                 y3="0.040535"
                                 z3="0.079934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.341765"
                                 y3="-0.582177"
                                 z3="-0.033496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.045702"
                                 y3="-1.165917"
                                 z3="0.020099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.335879"
                                 y3="0.12119"
                                 z3="0.139527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.763147"
                                 y3="2.478257"
                                 z3="0.109863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.404225"
                                 y3="1.619941"
                                 z3="-0.042458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.555719"
                                 y3="-1.231778"
                                 z3="-0.100158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.949773"
                                 y3="1.394119"
                                 z3="0.181564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.170879"
                                 y3="2.5470"
                                 z3="0.168648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.654288"
                                 y3="0.968402"
                                 z3="-0.110495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.712002"
                                 y3="-0.421035"
                                 z3="-0.137964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.194879"
                                 y3="-1.094615"
                                 z3="0.163248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.169028"
                                 y3="3.390703"
                                 z3="0.098704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.357457"
                                 y3="2.707302"
                                 z3="-0.02125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.626105"
                                 y3="-2.321986"
                                 z3="-0.123093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.03812"
                                 y3="1.467197"
                                 z3="0.222572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.653952"
                                 y3="3.525991"
                                 z3="0.202837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.571648"
                                 y3="1.560205"
                                 z3="-0.141452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C14H6Cl2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.0545999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H6Cl2O2/c15-7-4-5-8-9-2-1-3-10(14(16)18)12(9)13(17)11(8)6-7/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,14,16,12,13,17,6,5,10,8,7,9,18,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s7;s5;s6;s8;s10;s11s14;s12;s1s13s16;s2s4s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 8.954343 0.000000 5.729520 3.656205 0.000000 8.984056 2.597067 3.490738 0.000000 5.938270 4.710547 3.557884 4.644721 0.000000 4.484624 5.639347 3.559767 5.613910 1.477895 0.000000 6.333681 3.484582 2.436367 3.339743 1.428957 2.360029 0.000000 3.956889 5.257765 2.438445 5.214613 2.359891 1.430264 2.385572 0.000000 5.297708 3.894818 1.199586 3.775788 2.399432 2.397334 1.513918 1.506217 0.000000 7.704117 2.683291 3.140687 2.422445 2.437374 3.669571 1.381220 3.748297 2.629794 0.000000 7.050969 5.211139 4.817466 5.154076 1.384156 2.601346 2.445705 3.717185 3.715210 2.833749 0.000000 4.004123 6.964951 4.818340 6.974066 2.602465 1.383387 3.717002 2.445041 3.710399 4.974732 3.285141 0.000000 2.693684 6.329989 3.120752 6.313760 3.674098 2.450741 3.741600 1.378445 2.605032 5.080915 4.982303 2.856323 0.000000 8.604801 3.479593 4.528965 3.289208 2.790419 4.248114 2.410076 4.729619 3.874724 1.413853 2.441686 5.363439 6.106156 0.000000 8.316834 4.678041 5.194871 4.577073 2.400450 3.832376 2.785781 4.708639 4.280677 2.431589 1.410635 4.672856 6.057404 1.391394 0.000000 2.688259 7.820768 5.196716 7.845141 3.833877 2.401146 4.708843 2.785316 4.273441 6.054947 4.673537 1.411308 2.459218 6.624210 6.041727 0.000000 1.720509 7.535102 4.502020 7.549420 4.220307 2.764163 4.698115 2.378004 3.834080 6.078476 5.338003 2.425899 1.412701 6.912028 6.596327 1.390906 0.000000 8.450652 1.780815 3.087029 1.188324 3.818905 4.860610 2.509537 4.569731 3.153235 1.488834 4.322220 6.225841 5.758261 2.500842 3.782851 7.158356 6.946182 0.000000 7.103282 6.252418 5.716603 6.227809 2.160922 2.920202 3.441938 4.252499 4.558966 3.922579 1.088880 3.126844 5.369462 3.424289 2.173507 4.530900 5.444975 5.410917 0.000000 4.859297 7.493676 5.719456 7.510889 2.925868 2.162048 4.256308 3.442739 4.558367 5.361085 3.131744 1.088573 3.944856 5.471040 4.535150 2.171062 3.410998 6.731794 2.620029 0.000000 2.854155 6.426958 2.995475 6.401452 4.522348 3.451986 4.297757 2.164369 2.914713 5.537090 5.880785 3.948990 1.092718 6.707657 6.841286 3.447314 2.189294 5.955861 6.363708 5.037488 0.000000 9.668824 3.526952 5.280494 3.303488 3.881954 5.337966 3.397201 5.762696 4.786824 2.171694 3.429343 6.449603 7.132134 1.091568 2.157654 7.715755 7.984973 2.697676 4.322626 6.519257 7.673936 0.000000 9.213141 5.466669 6.282275 5.382668 3.387798 4.747321 3.877980 5.735735 5.371253 3.420212 2.163685 5.410947 7.061788 2.152404 1.092223 6.814201 7.498035 4.652329 2.490782 5.082783 7.885687 2.480916 0.000000 2.837588 8.866342 6.283087 8.906262 4.754244 3.392014 5.739231 3.877319 5.364491 7.061419 5.419042 2.170505 3.443958 7.530186 6.821407 1.092126 2.159703 8.213395 5.087475 2.496582 4.342451 8.617962 7.496142 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7338384 0.1902980 0.1595088</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="208">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="208">0.74382 1.22404 0.97447 1.00965 1.08956 0.92342 1.78727 1.79953 1.80214 0.22794 0.22704 0.22755 0.73364 0.88868 0.91374 0.60306 0.85791 0.95583 0.74386 1.22398 0.97476 1.01039 1.09242 0.91136 1.79983 1.80062 1.78755 0.22765 0.22746 0.22814 0.88449 0.89617 0.73249 0.92658 0.92288 0.61305 1.13245 0.85916 0.97759 0.84458 1.32817 1.12151 0.95233 0.36695 0.18953 0.32551 1.13253 0.85909 0.98738 0.83061 1.07393 1.14371 1.16904 0.31060 0.29464 0.24182 1.17433 0.81369 0.75707 0.42370 0.91329 0.94083 0.76415 -0.15916 -0.16076 0.21011 1.17430 0.81372 0.75413 0.43449 0.92311 0.92428 0.77822 -0.10016 -0.21323 0.21454 1.17429 0.81364 0.74689 0.51226 0.92025 0.91294 0.79670 -0.05414 -0.00791 0.22521 1.17430 0.81369 0.75109 0.46441 0.92236 0.91935 0.78650 -0.05840 -0.27089 0.23280 1.17451 0.81355 0.79195 0.30786 0.92982 0.88923 0.69813 0.36816 0.13006 0.15465 1.17429 0.81379 0.75799 0.38796 0.93245 0.90613 0.79324 -0.20632 -0.11334 0.20430 1.17432 0.81401 0.75071 0.55694 0.92826 0.94714 0.76433 0.12964 0.13149 0.22967 1.17433 0.81400 0.75095 0.54939 0.91928 0.95482 0.76293 0.01973 0.20476 0.23066 1.17433 0.81391 0.75091 0.57767 0.91443 0.96738 0.75178 0.04470 0.21523 0.19432 1.17435 0.81403 0.75354 0.54763 0.95418 0.90437 0.77052 0.20372 0.01037 0.23109 1.17441 0.81408 0.75977 0.51173 0.92472 0.94728 0.73885 -0.00763 0.11591 0.22872 1.17437 0.81403 0.75479 0.51354 0.94739 0.91187 0.76239 0.13206 -0.02390 0.21833 1.17437 0.81395 0.75433 0.60533 0.83080 0.93408 0.83363 -0.03057 -0.00935 0.25326 1.17458 0.81365 0.78728 0.57324 0.79223 0.85651 0.84325 0.17910 0.15726 0.05604 0.51760 0.22554 0.51732 0.22597 0.50867 0.18970 0.51433 0.22622 0.51559 0.24072 0.51208 0.22628</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8025 6.3012 -0.2689</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5594</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.3716 -111.2831 -120.4873</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.8773 -1.2101 1.6101</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3242 4.7642 -4.4400 7.8773 -1.2101 1.6101</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">40.3796 104.9268 35.4488 -8.4248 79.5299 8.1436 5.6560 11.9654 10.9932 6.9076</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6213.9783 -1528.0713 -338.2495 59.4726 20.2639 63.0275 -73.1658 24.4193 -80.2746 -1258.6517 -1146.5546 -346.6003 -5.6899 7.2458 5.4069</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="-5.360905"
                                 y3="-1.25301"
                                 z3="-0.266731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.16916"
                                 y3="-1.977297"
                                 z3="-1.568399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.357559"
                                 y3="-2.355281"
                                 z3="0.149407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.103703"
                                 y3="-1.408775"
                                 z3="0.930626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.173016"
                                 y3="1.242942"
                                 z3="0.05996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.260776"
                                 y3="0.858756"
                                 z3="-0.025295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.962478"
                                 y3="0.054577"
                                 z3="0.063175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.346774"
                                 y3="-0.563736"
                                 z3="-0.041118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.0403"
                                 y3="-1.142353"
                                 z3="0.049561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.366333"
                                 y3="0.119329"
                                 z3="0.1387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.782394"
                                 y3="2.507276"
                                 z3="0.14246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.43217"
                                 y3="1.633093"
                                 z3="-0.083582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.573528"
                                 y3="-1.238678"
                                 z3="-0.110072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.982609"
                                 y3="1.398015"
                                 z3="0.260318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.195288"
                                 y3="2.570903"
                                 z3="0.25181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.686107"
                                 y3="0.971438"
                                 z3="-0.159294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.737869"
                                 y3="-0.439275"
                                 z3="-0.171126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.269199"
                                 y3="-1.071656"
                                 z3="0.096894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.189267"
                                 y3="3.427426"
                                 z3="0.135813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.401633"
                                 y3="2.727454"
                                 z3="-0.07167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.620673"
                                 y3="-2.331365"
                                 z3="-0.115871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.071915"
                                 y3="1.466736"
                                 z3="0.340476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.690111"
                                 y3="3.54437"
                                 z3="0.332238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.614395"
                                 y3="1.548214"
                                 z3="-0.206682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C14H6Cl2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.0545999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H6Cl2O2/c15-7-4-5-8-9-2-1-3-10(14(16)18)12(9)13(17)11(8)6-7/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,14,16,12,13,17,6,5,10,8,7,9,18,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s7;s5;s6;s8;s10;s11s14;s12;s1s13s16;s2s4s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 8.659153 0.000000 5.838578 3.316449 0.000000 9.541317 2.727950 3.942052 0.000000 6.079537 4.690243 3.604062 4.820785 0.000000 4.618322 5.481669 3.602715 5.901959 1.486817 0.000000 6.465585 3.414673 2.486117 3.572278 1.426700 2.365879 0.000000 4.079123 4.972364 2.480057 5.600543 2.363063 1.425177 2.392871 0.000000 5.411589 3.620040 1.257703 4.166354 2.389007 2.388061 1.511039 1.505654 0.000000 7.858619 2.820383 3.187316 2.445548 2.465633 3.705343 1.407376 3.779693 2.647682 0.000000 7.214382 5.360512 4.881085 5.194975 1.405948 2.630647 2.460579 3.741414 3.725470 2.865514 0.000000 4.115898 6.827481 4.872781 7.280057 2.638146 1.405404 3.746583 2.450703 3.719400 5.036519 3.338969 0.000000 2.791813 5.970824 3.147284 6.759985 3.705516 2.475830 3.769066 1.401865 2.620469 5.129161 5.035688 2.875370 0.000000 8.770401 3.843402 4.581531 3.095842 2.820994 4.287037 2.434055 4.762656 3.892951 1.424649 2.466840 5.430779 6.161168 0.000000 8.484529 4.994768 5.258804 4.465499 2.426906 3.866861 2.808434 4.738984 4.298040 2.460135 1.418547 4.733428 6.114366 1.412661 0.000000 2.786513 7.594426 5.245339 8.217937 3.874870 2.431642 4.743360 2.800572 4.289270 6.119389 4.734697 1.419816 2.474847 6.695507 6.108854 0.000000 1.818117 7.212832 4.532808 7.977722 4.263599 2.800383 4.732024 2.397859 3.849361 6.137534 5.404931 2.450964 1.413671 6.980445 6.666513 1.411712 0.000000 8.639665 1.898261 3.182468 1.226848 3.865887 4.925657 2.567197 4.645884 3.230020 1.495112 4.358329 6.312991 5.848777 2.491609 3.800726 7.253699 7.040650 0.000000 7.271377 6.402744 5.785171 6.272431 2.185861 2.954090 3.461104 4.280199 4.573020 3.960193 1.094769 3.184290 5.428262 3.454963 2.184309 4.597553 5.519782 5.452452 0.000000 4.963812 7.443697 5.787591 7.773827 2.974881 2.189918 4.298801 3.456240 4.577460 5.438756 3.198805 1.094852 3.970041 5.555869 4.610946 2.177417 3.438545 6.827883 2.691797 0.000000 2.948640 5.979746 2.990118 6.867573 4.539965 3.469062 4.308566 2.180118 2.919228 5.562458 5.921152 3.969068 1.093719 6.741406 6.881925 3.470669 2.197996 6.026834 6.412705 5.063752 0.000000 9.835843 4.039819 5.332988 2.935618 3.915378 5.379686 3.426323 5.799192 4.811018 2.182940 3.455848 6.520017 7.189170 1.094411 2.179168 7.789865 8.055268 2.673409 4.354440 6.608033 7.708732 0.000000 9.391084 5.859242 6.346661 5.185553 3.421472 4.790601 3.903302 5.771687 5.391361 3.445750 2.179670 5.483033 7.125944 2.167387 1.094969 6.893311 7.579032 4.658157 2.511270 5.172654 7.932810 2.495198 0.000000 2.899610 8.652585 6.331224 9.275909 4.804538 3.428559 5.779730 3.894238 5.382471 7.133832 5.492452 2.187341 3.455610 7.612826 6.901296 1.093908 2.172481 8.313058 5.169517 2.511006 4.362832 8.703907 7.591500 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6885915 0.1896202 0.1562732</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= 195 195 196 196 196 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 42010 LenC2= 7143 LenP2D= 23497.</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= 208 RedAO= T EigKep= 1.87D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 196 196 196 196 196 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.27107698255</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.01041514160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.260661840949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.47906359849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.468648456886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.54478014272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065716544237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.58894231397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044162171247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.59587506783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006932753857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.59662612901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000751061180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.59675653547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130406462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.59678104578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024510308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.59678393879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002893017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.59688283887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098900073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.59688217730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000661566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.59688306870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000891403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.59688320147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.59688326819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.59688327058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.59688327078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.59688327078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.59688327082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1606.59688327</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.601856224525e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.567017870778e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.968177816514e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=240953162.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150886 IEndB=      150886 NGot=   402653184 MDV=   166264583</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264583 LenY=   166220878</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=  21736 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">-7.09170594e-01 2.47906665e+00 -1.05808050e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042289490 -0.020574966 -0.002270701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010695300 -0.012417669 -0.041313732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023507770 -0.086369738 -0.000281988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023928645 -0.031818159 0.059228317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004769036 -0.014503227 -0.000276384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013666976 -0.010929738 0.000305627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017877722 0.005563692 -0.000206883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010417281 0.011575082 0.000580759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019671513 0.082682299 0.000609495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010536488 -0.001626024 0.003328959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000365669 0.010823371 0.000070172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006549687 0.007480633 -0.000132551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007248356 -0.006884041 -0.000441248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011575709 -0.004828183 0.001288449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000950190 0.014041892 0.000021192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001503179 0.014699560 0.000203164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025068591 0.001539196 0.001146053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027661142 0.033461461 -0.022076052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001778208 0.003653616 -0.000031326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000576994 0.004217930 0.000051170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017958 -0.000975498 0.000004416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002157306 0.000305155 0.000139130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001657074 0.001404216 0.000142500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001951994 -0.000520860 -0.000088539</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.086369738</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020318390</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">-1606.61599496367</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61616358635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168622686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61614225847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021327880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61616797250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025714025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61616863548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000662985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61621156590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042930417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61621171933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61621155661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000162726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61621188155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000324938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61621189788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61621189935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61621189946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61621189948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61621189944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</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">-1606.61621190</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">1.600748369028e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.527670030630e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.949194772524e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=240953162.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150886 IEndB=      150886 NGot=   402653184 MDV=   166264583</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264583 LenY=   166220878</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=  21736 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="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="208">-100.722136 -100.701410 -18.819268 -18.787302 -10.062505 -10.018536 -9.994498 -9.974181 -9.960490 -9.955550 -9.954708 -9.952283 -9.952183 -9.951973 -9.950698 -9.950298 -9.950227 -9.947646 -9.201121 -9.180052 -7.026983 -7.013171 -7.012657 -7.004718 -6.993602 -6.991863 -1.022890 -0.979715 -0.852594 -0.829596 -0.797787 -0.766974 -0.753796 -0.733978 -0.720386 -0.682472 -0.648985 -0.609195 -0.594267 -0.568790 -0.548058 -0.514741 -0.482487 -0.476776 -0.472060 -0.446232 -0.437831 -0.433487 -0.425431 -0.421589 -0.416013 -0.410806 -0.400204 -0.384935 -0.369376 -0.368385 -0.361962 -0.356581 -0.354571 -0.342477 -0.321102 -0.287406 -0.284193 -0.278639 -0.277161 -0.269950 -0.268009 -0.256760 -0.231879 -0.231187 -0.148539 -0.113417 -0.091795 -0.070830 -0.046279 -0.032798 -0.024410 -0.019620 0.069532 0.075165 0.077414 0.093857 0.099183 0.104555 0.116122 0.125100 0.139349 0.152474 0.161500 0.168873 0.173403 0.194112 0.199907 0.208016 0.224731 0.236481 0.240416 0.246111 0.246537 0.257633 0.263928 0.269658 0.278170 0.289467 0.294665 0.302301 0.306290 0.318031 0.328434 0.330562 0.339471 0.342722 0.347089 0.351448 0.354733 0.361597 0.372882 0.378246 0.381671 0.383217 0.397777 0.401365 0.404537 0.418410 0.431267 0.441692 0.461062 0.465608 0.482383 0.485161 0.503024 0.516587 0.531527 0.533112 0.544007 0.562841 0.567445 0.573442 0.598138 0.602231 0.623566 0.635466 0.636552 0.654752 0.670795 0.675408 0.692290 0.710866 0.734012 0.744845 0.759060 0.770206 0.780233 0.793465 0.802809 0.821950 0.836516 0.839707 0.885455 0.900713 0.906216 0.928432 0.951273 0.968498 0.973212 0.990216 1.044854 1.072988 1.105742 1.112522 1.131729 1.146035 1.154193 1.170594 1.199032 1.215483 1.240122 1.315577 1.384502 1.420714 1.596234 1.719211 5.857017 5.887824 5.890375 5.891719 5.910596 5.916390 8.733581 8.815555 22.196246 22.401119 22.467487 22.478282 22.534879 22.568566 22.572781 22.601638 22.642513 22.676782 22.689273 22.700077 22.756044 22.780089 41.465744 41.535410 217.617594 217.721032</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="208">137.016855 137.016905 29.116036 29.116401 15.955806 15.954019 15.956456 15.953104 15.952196 15.952006 15.950899 15.954928 15.955036 15.955441 15.953226 15.954361 15.954735 15.951184 21.398157 21.398417 20.478983 20.497587 20.497812 20.480728 20.496125 20.497887 2.718274 2.654127 1.570195 1.816962 2.052802 2.562892 1.886076 2.014762 1.729826 1.934305 1.664058 1.754507 1.657157 1.558052 1.455309 1.818930 1.533670 1.482012 1.516559 1.754917 1.423122 1.469093 1.769926 1.456973 1.713324 1.515353 1.874839 1.919109 1.745254 1.288244 1.661019 1.456013 1.475124 1.617386 1.535152 2.403913 1.828006 2.187442 1.827962 2.162310 1.406636 2.200947 1.955678 1.980678 1.783629 1.839637 1.813162 1.816865 1.848660 2.693823 2.376571 1.825038 1.278904 1.841712 1.379197 1.868688 1.277028 1.332983 1.347395 1.269974 1.370709 1.508824 1.535409 1.639363 1.373727 1.592876 1.570544 1.875155 1.306131 1.506170 1.740626 1.412806 1.591610 1.429896 1.348624 1.601473 1.343485 1.420985 1.841359 1.575161 1.785155 2.178478 1.874802 1.537727 2.029778 1.865073 1.705057 2.394663 1.673682 1.494120 1.830374 1.728118 2.209045 2.108078 1.879109 1.832599 2.058914 1.836637 2.301393 1.799149 2.044761 2.217494 2.091157 2.251324 2.103829 2.094673 1.682357 2.586129 2.361494 2.633527 2.002331 3.127809 3.073713 3.272787 2.802517 3.221570 2.633363 2.577104 3.081767 2.525504 2.914384 2.629362 2.902748 2.698873 2.677449 2.684113 2.709266 2.535016 2.695819 2.571911 2.609393 2.659645 2.489919 2.929614 2.656173 2.889463 2.933450 2.930998 2.959802 3.018893 2.940336 3.406794 3.084373 2.981707 3.165993 2.991138 2.750583 3.031829 3.109903 2.953514 3.071699 2.890428 2.994669 2.912007 5.072908 5.225391 16.518009 16.525498 16.515954 16.568984 16.522500 16.571215 34.798394 34.874373 57.414411 57.407310 57.401883 57.408037 57.406266 57.405666 57.407551 57.408269 57.400381 57.388416 57.396345 57.403915 57.390031 57.384076 105.845392 105.840920 561.818558 561.952922</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.600748369028D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3148.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T11:00:46.000+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>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl O O C C C C C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.010713 -0.003685 -0.097795 -0.043332 0.322752 0.296591 -0.040120 0.264777 -0.257912 0.349520 -0.426507 -0.380852 -0.404657 -0.363787 -0.207834 -0.204864 -0.159835 -0.233138 0.256859 0.256702 0.301627 0.259448 0.243687 0.261640</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-10.01854 -9.99450 -9.97418 -9.96049 -9.95555 -9.95471 -9.95228 -9.95218 -9.95197 -9.95070 -9.95030 -9.95023 -9.94765 -9.20112 -9.18005 -7.02698 -7.01317 -7.01266 -7.00472 -6.99360 -6.99186 -1.02289 -0.97972 -0.85259 -0.82960 -0.79779 -0.76697 -0.75380 -0.73398 -0.72039 -0.68247 -0.64898 -0.60919 -0.59427 -0.56879 -0.54806 -0.51474 -0.48249 -0.47678 -0.47206 -0.44623 -0.43783 -0.43349 -0.42543 -0.42159 -0.41601 -0.41081 -0.40020 -0.38494 -0.36938 -0.36838 -0.36196 -0.35658 -0.35457 -0.34248 -0.32110 -0.28741 -0.28419 -0.27864 -0.27716 -0.26995 -0.26801 -0.25676 -0.23188 -0.23119</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.14854 -0.11342 -0.09179 -0.07083 -0.04628 -0.03280 -0.02441 -0.01962 0.06953 0.07517 0.07741 0.09386 0.09918 0.10455 0.11612 0.12510 0.13935 0.15247 0.16150 0.16887 0.17340 0.19411 0.19991 0.20802 0.22473 0.23648 0.24042 0.24611 0.24654 0.25763 0.26393 0.26966 0.27817 0.28947 0.29467 0.30230 0.30629 0.31803 0.32843 0.33056 0.33947 0.34272 0.34709 0.35145 0.35473 0.36160 0.37288 0.37825 0.38167 0.38322 0.39778 0.40137 0.40454 0.41841 0.43127 0.44169 0.46106 0.46561 0.48238 0.48516 0.50302 0.51659 0.53153 0.53311 0.54401 0.56284 0.56744 0.57344 0.59814 0.60223 0.62357 0.63547 0.63655 0.65475 0.67079 0.67541 0.69229 0.71087 0.73401 0.74484 0.75906 0.77021 0.78023 0.79346 0.80281 0.82195 0.83652 0.83971 0.88545 0.90071 0.90622 0.92843 0.95127 0.96850 0.97321 0.99022 1.04485 1.07299 1.10574 1.11252 1.13173 1.14603 1.15419 1.17059 1.19903 1.21548 1.24012 1.31558 1.38450 1.42071 1.59623 1.71921 5.85702 5.88782 5.89038 5.89172 5.91060 5.91639 8.73358 8.81555 22.19625 22.40112 22.46749 22.47828 22.53488 22.56857 22.57278 22.60164 22.64251 22.67678 22.68927 22.70008 22.75604 22.78009 41.46574 41.53541 217.61759 217.72103</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="208">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="208">-100.72214 -100.70141 -18.81927 -18.78730 -10.06251 -10.01854 -9.99450 -9.97418 -9.96049 -9.95555 -9.95471 -9.95228 -9.95218 -9.95197 -9.95070 -9.95030 -9.95023 -9.94765 -9.20112 -9.18005 -7.02698 -7.01317 -7.01266 -7.00472 -6.99360 -6.99186 -1.02289 -0.97972 -0.85259 -0.82960 -0.79779 -0.76697 -0.75380 -0.73398 -0.72039 -0.68247 -0.64898 -0.60919 -0.59427 -0.56879 -0.54806 -0.51474 -0.48249 -0.47678 -0.47206 -0.44623 -0.43783 -0.43349 -0.42543 -0.42159 -0.41601 -0.41081 -0.40020 -0.38494 -0.36938 -0.36838 -0.36196 -0.35658 -0.35457 -0.34248 -0.32110 -0.28741 -0.28419 -0.27864 -0.27716 -0.26995 -0.26801 -0.25676 -0.23188 -0.23119 -0.14854 -0.11342 -0.09179 -0.07083 -0.04628 -0.03280 -0.02441 -0.01962 0.06953 0.07517 0.07741 0.09386 0.09918 0.10455 0.11612 0.12510 0.13935 0.15247 0.16150 0.16887 0.17340 0.19411 0.19991 0.20802 0.22473 0.23648 0.24042 0.24611 0.24654 0.25763 0.26393 0.26966 0.27817 0.28947 0.29467 0.30230 0.30629 0.31803 0.32843 0.33056 0.33947 0.34272 0.34709 0.35145 0.35473 0.36160 0.37288 0.37825 0.38167 0.38322 0.39778 0.40137 0.40454 0.41841 0.43127 0.44169 0.46106 0.46561 0.48238 0.48516 0.50302 0.51659 0.53153 0.53311 0.54401 0.56284 0.56744 0.57344 0.59814 0.60223 0.62357 0.63547 0.63655 0.65475 0.67079 0.67541 0.69229 0.71087 0.73401 0.74484 0.75906 0.77021 0.78023 0.79346 0.80281 0.82195 0.83652 0.83971 0.88545 0.90071 0.90622 0.92843 0.95127 0.96850 0.97321 0.99022 1.04485 1.07299 1.10574 1.11252 1.13173 1.14603 1.15419 1.17059 1.19903 1.21548 1.24012 1.31558 1.38450 1.42071 1.59623 1.71921 5.85702 5.88782 5.89038 5.89172 5.91060 5.91639 8.73358 8.81555 22.19625 22.40112 22.46749 22.47828 22.53488 22.56857 22.57278 22.60164 22.64251 22.67678 22.68927 22.70008 22.75604 22.78009 41.46574 41.53541 217.61759 217.72103</array>
                        <matrix cols="208"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="208">0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00003 0.00136 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00602 0.01569 0.01981 -0.00679 0.01575 0.00509 -0.00442 0.01268 -0.00179 -0.00543 -0.00427 0.00528 0.00319 -0.00329 0.00609 0.00453 -0.00158 0.00125 -0.00062 -0.00193 0.00116 0.00164 0.00575 -0.00012 -0.00179 0.00004 0.00308 -0.00091 -0.00011 0.00012 -0.00011 0.00083 0.00000 -0.00007 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00016 -0.00016 -0.00001 0.00002 -0.00006 0.00013 0.00027 -0.01028 -0.00044 -0.00021 -0.00070 0.00071 0.00167 -0.00018 0.00103 0.00084 0.00200 0.00431 -0.00459 0.00287 0.00132 -0.00014 0.00113 -0.00266 0.00331 -0.00202 -0.00066 -0.00116 -0.00050 0.00021 0.00083 -0.00244 -0.00116 -0.00067 0.00097 0.00132 -0.00135 -0.00077 -0.00177 -0.00382 -0.00123 -0.00079 -0.00307 0.00271 -0.00017 0.00199 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                               delimiter="|"
                               dictRef="x:label"
                               size="208">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="208">0.74384 1.22401 0.97479 1.00998 1.09124 0.92637 1.78596 1.79911 1.80232 0.22854 0.22744 0.22781 0.71048 0.87868 0.91280 0.63662 0.88088 0.97238 0.74387 1.22397 0.97500 1.01073 1.09133 0.92425 1.80158 1.79753 1.78749 0.22769 0.22815 0.22898 0.90453 0.85134 0.72204 0.96936 0.88709 0.68980 1.13257 0.85907 0.98300 0.86801 1.32994 1.08142 0.94156 0.38276 0.21283 0.33539 1.13261 0.85903 0.98957 0.85608 1.06637 1.16264 1.12371 0.26425 0.35448 0.27583 1.17435 0.81372 0.75562 0.44885 0.90791 0.93417 0.76293 -0.15742 -0.16081 0.21307 1.17433 0.81374 0.75289 0.45416 0.91510 0.92222 0.77580 -0.10706 -0.20644 0.21497 1.17431 0.81366 0.74687 0.52006 0.91498 0.91013 0.78971 -0.08040 -0.02880 0.22447 1.17432 0.81373 0.75038 0.47661 0.91290 0.91722 0.78800 -0.04497 -0.27122 0.23430 1.17459 0.81359 0.78921 0.35556 0.91868 0.87251 0.68794 0.36314 0.11505 0.17058 1.17433 0.81383 0.75672 0.42853 0.92189 0.89347 0.79388 -0.22218 -0.12387 0.20423 1.17436 0.81402 0.75184 0.56610 0.92297 0.94011 0.75471 0.12664 0.12902 0.22798 1.17436 0.81402 0.75106 0.55895 0.90836 0.94954 0.75992 0.01897 0.20498 0.23426 1.17436 0.81394 0.75259 0.58266 0.90297 0.96989 0.74608 0.04549 0.21034 0.19507 1.17440 0.81402 0.75513 0.56390 0.95372 0.89625 0.75583 0.19273 0.04093 0.22826 1.17444 0.81410 0.76009 0.52201 0.91765 0.94101 0.73657 -0.01075 0.11646 0.23153 1.17441 0.81406 0.75667 0.52516 0.94527 0.90431 0.75478 0.12870 -0.02599 0.22204 1.17450 0.81396 0.75032 0.64582 0.79654 0.91355 0.82194 -0.02965 -0.03308 0.25220 1.17476 0.81367 0.78639 0.63029 0.80287 0.81239 0.78866 0.15349 0.14036 0.07697 0.51434 0.22999 0.51401 0.23218 0.50679 0.18722 0.51165 0.22230 0.51356 0.24220 0.51032 0.22707</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl O O C C C C C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.033256 -0.064727 -0.126550 -0.084557 0.307605 0.290290 0.015009 0.248726 -0.260843 0.359166 -0.407757 -0.374418 -0.393398 -0.375168 -0.203104 -0.199421 -0.106114 -0.179842 0.255665 0.253808 0.305986 0.266048 0.244233 0.262618</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">-7.89846771e-01 2.76332441e+00 1.70511430e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0076 7.0237 0.0433</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.3051</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-121.1789 -111.0499 -120.7654</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.3907 -0.6194 0.8306</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.5142 6.6148 -3.1007 8.3907 -0.6194 0.8306</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">40.8241 120.1667 42.6183 -3.0065 93.7501 8.2133 10.9804 15.2191 15.7700 4.7684</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6436.3029 -1625.6508 -351.3996 72.5527 -39.7228 60.0428 -112.1716 -8.1590 -124.1388 -1283.7949 -1164.3389 -363.4381 -27.5824 9.5261 1.3983</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">-1606.6162119</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.685E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.151E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.6126966,4.9179683,-2.3052717,6.2383075,-0.4605086,0.6175288</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H6Cl2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7898468 2.7633244 0.0170511</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="-5.36090457"
                        y3="-1.25300995"
                        z3="-0.26673108">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000123703 -0.000047088 -0.000007767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000020911 0.000117873 0.000175412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008772 0.000017762 0.000042341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000166811 0.000031309 -0.000213214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000036974 0.000117802 0.000070332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000091907 -0.000009699 -0.000011765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004726 -0.000114532 -0.000017908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000110448 -0.000029300 0.000007402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004317 0.000087521 -0.000048309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000012435 0.000040440 -0.000085800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000021624 -0.000044225 -0.000010764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000027407 -0.000008272 -0.000008826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000182644 -0.000053546 -0.000009943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000081185 -0.000012925 0.000011237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004689 -0.000045878 -0.000003279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000097625 -0.000023066 0.000001873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000364829 0.000138477 0.000012377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000156133 -0.000134765 0.000090353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009365 -0.000011181 -0.000002030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000019478 -0.000013827 -0.000000051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000030040 0.000015123 0.000002250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002590 0.000008151 0.000005787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001875 -0.000006169 -0.000000829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000011310 -0.000019986 0.000001122</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.16916027"
                        y3="-1.97729732"
                        z3="-1.56839854"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.35755866"
                        y3="-2.35528093"
                        z3="0.14940698"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.10370332"
                        y3="-1.40877538"
                        z3="0.93062635"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.17301556"
                        y3="1.24294206"
                        z3="0.05996038"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.26077586"
                        y3="0.85875551"
                        z3="-0.02529476"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.96247756"
                        y3="0.05457703"
                        z3="0.06317523"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.34677416"
                        y3="-0.56373649"
                        z3="-0.04111803"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.04029983"
                        y3="-1.14235265"
                        z3="0.04956075"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.36633308"
                        y3="0.11932915"
                        z3="0.13870024"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.78239372"
                        y3="2.50727625"
                        z3="0.14245999"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.43217035"
                        y3="1.63309273"
                        z3="-0.08358162"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.57352767"
                        y3="-1.23867829"
                        z3="-0.11007241"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.98260893"
                        y3="1.39801535"
                        z3="0.2603179"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.19528776"
                        y3="2.57090279"
                        z3="0.25181016"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.68610706"
                        y3="0.97143756"
                        z3="-0.15929356"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7378694"
                        y3="-0.43927512"
                        z3="-0.17112564"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.26919936"
                        y3="-1.07165579"
                        z3="0.09689401"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.18926698"
                        y3="3.42742617"
                        z3="0.13581253"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.40163289"
                        y3="2.72745408"
                        z3="-0.0716695"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.62067263"
                        y3="-2.33136506"
                        z3="-0.11587148"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.07191482"
                        y3="1.46673603"
                        z3="0.34047605"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.69011068"
                        y3="3.54436974"
                        z3="0.3322382"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.61439494"
                        y3="1.54821352"
                        z3="-0.20668215"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.0545999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H6Cl2O2/c15-7-4-5-8-9-2-1-3-10(14(16)18)12(9)13(17)11(8)6-7/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,14,16,12,13,17,6,5,10,8,7,9,18,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s7;s5;s6;s8;s10;s11s14;s12;s1s13s16;s2s4s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276237</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Mar-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H6Cl2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.3609"
                        y3="-1.25301"
                        z3="-0.26673"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.16916"
                        y3="-1.9773"
                        z3="-1.5684"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.35756"
                        y3="-2.35528"
                        z3="0.14941"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.1037"
                        y3="-1.40878"
                        z3="0.93063"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.17302"
                        y3="1.24294"
                        z3="0.05996"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.26078"
                        y3="0.85876"
                        z3="-0.0253"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.96248"
                        y3="0.05458"
                        z3="0.06318"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.34677"
                        y3="-0.56374"
                        z3="-0.04112"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.0403"
                        y3="-1.14235"
                        z3="0.04956"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.36633"
                        y3="0.11933"
                        z3="0.1387"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.78239"
                        y3="2.50728"
                        z3="0.14246"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.43217"
                        y3="1.63309"
                        z3="-0.08358"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.57353"
                        y3="-1.23868"
                        z3="-0.11007"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.98261"
                        y3="1.39802"
                        z3="0.26032"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.19529"
                        y3="2.5709"
                        z3="0.25181"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.68611"
                        y3="0.97144"
                        z3="-0.15929"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.73787"
                        y3="-0.43928"
                        z3="-0.17113"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.2692"
                        y3="-1.07166"
                        z3="0.09689"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.18927"
                        y3="3.42743"
                        z3="0.13581"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.40163"
                        y3="2.72745"
                        z3="-0.07167"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.62067"
                        y3="-2.33136"
                        z3="-0.11587"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.07191"
                        y3="1.46674"
                        z3="0.34048"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.69011"
                        y3="3.54437"
                        z3="0.33224"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.6144"
                        y3="1.54821"
                        z3="-0.20668"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <formula concise="C14H6Cl2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">271.0545999999998</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/C14H6Cl2O2/c15-7-4-5-8-9-2-1-3-10(14(16)18)12(9)13(17)11(8)6-7/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,14,16,12,13,17,6,5,10,8,7,9,18,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s7;s5;s6;s8;s10;s11s14;s12;s1s13s16;s2s4s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24793.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=000276237-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">000276237</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000339 0.000081 0.006836 0.001770</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.052095e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1371.1106711142</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-5.360905"
                                 y3="-1.25301"
                                 z3="-0.266731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.16916"
                                 y3="-1.977297"
                                 z3="-1.568399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.357559"
                                 y3="-2.355281"
                                 z3="0.149407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.103703"
                                 y3="-1.408775"
                                 z3="0.930626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.173016"
                                 y3="1.242942"
                                 z3="0.05996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.260776"
                                 y3="0.858756"
                                 z3="-0.025295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.962478"
                                 y3="0.054577"
                                 z3="0.063175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.346774"
                                 y3="-0.563736"
                                 z3="-0.041118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.0403"
                                 y3="-1.142353"
                                 z3="0.049561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.366333"
                                 y3="0.119329"
                                 z3="0.1387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.782394"
                                 y3="2.507276"
                                 z3="0.14246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.43217"
                                 y3="1.633093"
                                 z3="-0.083582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.573528"
                                 y3="-1.238678"
                                 z3="-0.110072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.982609"
                                 y3="1.398015"
                                 z3="0.260318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.195288"
                                 y3="2.570903"
                                 z3="0.25181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.686107"
                                 y3="0.971438"
                                 z3="-0.159294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.737869"
                                 y3="-0.439275"
                                 z3="-0.171126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.269199"
                                 y3="-1.071656"
                                 z3="0.096894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.189267"
                                 y3="3.427426"
                                 z3="0.135813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.401633"
                                 y3="2.727454"
                                 z3="-0.07167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.620673"
                                 y3="-2.331365"
                                 z3="-0.115871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.071915"
                                 y3="1.466736"
                                 z3="0.340476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.690111"
                                 y3="3.54437"
                                 z3="0.332238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.614395"
                                 y3="1.548214"
                                 z3="-0.206682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C14H6Cl2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.0545999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H6Cl2O2/c15-7-4-5-8-9-2-1-3-10(14(16)18)12(9)13(17)11(8)6-7/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,14,16,12,13,17,6,5,10,8,7,9,18,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s7;s5;s6;s8;s10;s11s14;s12;s1s13s16;s2s4s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 8.659154 0.000000 5.838579 3.316448 0.000000 9.541317 2.727950 3.942052 0.000000 6.079538 4.690242 3.604062 4.820784 0.000000 4.618323 5.481669 3.602716 5.901959 1.486818 0.000000 6.465585 3.414673 2.486117 3.572277 1.426700 2.365880 0.000000 4.079123 4.972364 2.480057 5.600543 2.363062 1.425177 2.392871 0.000000 5.411590 3.620040 1.257703 4.166353 2.389007 2.388062 1.511039 1.505654 0.000000 7.858619 2.820383 3.187316 2.445548 2.465633 3.705343 1.407375 3.779693 2.647681 0.000000 7.214382 5.360512 4.881085 5.194974 1.405947 2.630647 2.460579 3.741413 3.725470 2.865514 0.000000 4.115899 6.827481 4.872781 7.280056 2.638146 1.405404 3.746583 2.450703 3.719400 5.036519 3.338969 0.000000 2.791813 5.970824 3.147285 6.759985 3.705517 2.475830 3.769066 1.401865 2.620469 5.129161 5.035688 2.875370 0.000000 8.770401 3.843402 4.581530 3.095842 2.820993 4.287038 2.434054 4.762656 3.892951 1.424649 2.466839 5.430779 6.161168 0.000000 8.484530 4.994768 5.258804 4.465498 2.426906 3.866861 2.808434 4.738984 4.298040 2.460135 1.418547 4.733428 6.114366 1.412662 0.000000 2.786514 7.594426 5.245340 8.217936 3.874870 2.431642 4.743361 2.800572 4.289271 6.119389 4.734697 1.419816 2.474847 6.695507 6.108854 0.000000 1.818117 7.212831 4.532808 7.977721 4.263599 2.800382 4.732024 2.397859 3.849361 6.137533 5.404931 2.450964 1.413670 6.980444 6.666513 1.411712 0.000000 8.639665 1.898261 3.182467 1.226848 3.865886 4.925657 2.567197 4.645884 3.230020 1.495112 4.358329 6.312990 5.848777 2.491609 3.800726 7.253699 7.040649 0.000000 7.271378 6.402744 5.785171 6.272430 2.185861 2.954090 3.461104 4.280199 4.573020 3.960193 1.094769 3.184289 5.428261 3.454963 2.184309 4.597552 5.519781 5.452452 0.000000 4.963812 7.443696 5.787591 7.773827 2.974881 2.189917 4.298802 3.456240 4.577460 5.438756 3.198806 1.094852 3.970041 5.555870 4.610947 2.177417 3.438545 6.827883 2.691797 0.000000 2.948640 5.979746 2.990119 6.867573 4.539965 3.469063 4.308567 2.180119 2.919228 5.562458 5.921152 3.969068 1.093719 6.741407 6.881926 3.470669 2.197996 6.026834 6.412705 5.063752 0.000000 9.835843 4.039819 5.332988 2.935618 3.915378 5.379686 3.426323 5.799191 4.811018 2.182940 3.455848 6.520017 7.189170 1.094411 2.179168 7.789865 8.055268 2.673410 4.354440 6.608033 7.708733 0.000000 9.391085 5.859242 6.346661 5.185553 3.421472 4.790601 3.903302 5.771687 5.391361 3.445750 2.179671 5.483033 7.125944 2.167387 1.094969 6.893311 7.579032 4.658157 2.511270 5.172654 7.932811 2.495198 0.000000 2.899610 8.652585 6.331224 9.275909 4.804539 3.428559 5.779731 3.894238 5.382471 7.133832 5.492452 2.187342 3.455610 7.612826 6.901296 1.093908 2.172481 8.313058 5.169517 2.511006 4.362832 8.703907 7.591501 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H6Cl2O2</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="5.225615"
                                 y3="-1.06245"
                                 z3="-0.027683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.314007"
                                 y3="-1.926785"
                                 z3="1.116315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.498944"
                                 y3="-2.037843"
                                 z3="-0.633519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.235461"
                                 y3="-0.947275"
                                 z3="-1.257121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.28933"
                                 y3="1.494978"
                                 z3="0.048026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.141396"
                                 y3="1.091169"
                                 z3="0.072265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.087144"
                                 y3="0.329383"
                                 z3="-0.152851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.217292"
                                 y3="-0.315102"
                                 z3="-0.146304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.173494"
                                 y3="-0.860371"
                                 z3="-0.334421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.490225"
                                 y3="0.416303"
                                 z3="-0.220054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.889465"
                                 y3="2.760198"
                                 z3="0.173511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.318009"
                                 y3="1.836445"
                                 z3="0.260163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.438994"
                                 y3="-1.001435"
                                 z3="-0.186549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.097014"
                                 y3="1.702175"
                                 z3="-0.130805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.301469"
                                 y3="2.851649"
                                 z3="0.072738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.566961"
                                 y3="1.161898"
                                 z3="0.228838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.60872"
                                 y3="-0.231838"
                                 z3="0.00819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.401621"
                                 y3="-0.758436"
                                 z3="-0.377231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.289885"
                                 y3="3.662169"
                                 z3="0.333107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.295241"
                                 y3="2.918014"
                                 z3="0.428657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.478402"
                                 y3="-2.080471"
                                 z3="-0.360758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.185511"
                                 y3="1.791395"
                                 z3="-0.201166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.789113"
                                 y3="3.828777"
                                 z3="0.152616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.49912"
                                 y3="1.715952"
                                 z3="0.372848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C14H6Cl2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">271.0545999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H6Cl2O2/c15-7-4-5-8-9-2-1-3-10(14(16)18)12(9)13(17)11(8)6-7/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,11,14,16,12,13,17,6,5,10,8,7,9,18,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24ClClO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s7;s5;s6;s8;s10;s11s14;s12;s1s13s16;s2s4s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6885915 0.1896202 0.1562732</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= 8256 NPrTT= 42010 LenC2= 7143 LenP2D= 23497.</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= 208 RedAO= T EigKep= 1.87D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 196 196 196 196 196 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.31605830123</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1605.94647543604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.369582865184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.48968237919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.543206943151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.54821437745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058531998259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.60105348032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052839102872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61405012428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012996643951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61573664893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001686524651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61610883905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000372190123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61614719530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038356255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61615218338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004988081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61623861019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086426808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61623593591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002674283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61623929586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003359946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61623919333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000102531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61623934697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61623935331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61623935368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61623935376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61623935377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1606.61623935374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1606.61623935</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.600748308948e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.527669943355e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.949194723940e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=240953498.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151222 IEndB=      151222 NGot=   402653184 MDV=   166264247</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264247 LenY=   166220542</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=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652732 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=240809720.</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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 1.29D-14 1.33D-09 XBig12= 8.08D+02 1.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 1.29D-14 1.33D-09 XBig12= 2.00D+02 2.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 1.29D-14 1.33D-09 XBig12= 1.18D+00 1.68D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 1.29D-14 1.33D-09 XBig12= 1.32D-03 4.66D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 1.29D-14 1.33D-09 XBig12= 5.44D-07 5.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.29D-14 1.33D-09 XBig12= 7.35D-11 1.14D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.29D-14 1.33D-09 XBig12= 2.33D-14 3.34D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 381 with 75 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 187.24 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">284.684 -15.692 193.016 10.053 5.075 84.021</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">544.773 -29.632 459.002 44.673 20.610 167.555</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">PT1470.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T11:07:09.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-100.72213 -100.70142 -18.81927 -18.78730 -10.06251 -10.01853 -9.99450 -9.97417 -9.96049 -9.95555 -9.95470 -9.95228 -9.95219 -9.95197 -9.95070 -9.95029 -9.95023 -9.94765 -9.20112 -9.18006 -7.02698 -7.01317 -7.01265 -7.00473 -6.99362 -6.99187 -1.02289 -0.97971 -0.85259 -0.82960 -0.79779 -0.76698 -0.75379 -0.73398 -0.72039 -0.68247 -0.64898 -0.60919 -0.59427 -0.56879 -0.54806 -0.51474 -0.48249 -0.47678 -0.47206 -0.44623 -0.43783 -0.43349 -0.42543 -0.42159 -0.41601 -0.41081 -0.40020 -0.38494 -0.36937 -0.36839 -0.36196 -0.35658 -0.35457 -0.34248 -0.32110 -0.28740 -0.28419 -0.27865 -0.27716 -0.26995 -0.26801 -0.25677 -0.23188 -0.23119</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.14853 -0.11342 -0.09179 -0.07083 -0.04628 -0.03280 -0.02441 -0.01962 0.06953 0.07516 0.07741 0.09386 0.09918 0.10456 0.11613 0.12509 0.13935 0.15248 0.16149 0.16887 0.17340 0.19412 0.19991 0.20802 0.22474 0.23650 0.24042 0.24610 0.24656 0.25763 0.26395 0.26966 0.27814 0.28946 0.29468 0.30232 0.30626 0.31804 0.32847 0.33057 0.33949 0.34272 0.34710 0.35145 0.35474 0.36159 0.37288 0.37825 0.38165 0.38321 0.39780 0.40136 0.40453 0.41843 0.43128 0.44169 0.46108 0.46559 0.48240 0.48517 0.50303 0.51662 0.53153 0.53311 0.54401 0.56286 0.56744 0.57344 0.59814 0.60224 0.62358 0.63547 0.63654 0.65476 0.67079 0.67542 0.69230 0.71087 0.73400 0.74484 0.75908 0.77018 0.78027 0.79347 0.80282 0.82196 0.83652 0.83971 0.88547 0.90072 0.90624 0.92846 0.95128 0.96850 0.97321 0.99019 1.04486 1.07296 1.10575 1.11253 1.13174 1.14604 1.15421 1.17063 1.19908 1.21548 1.24014 1.31558 1.38450 1.42073 1.59622 1.71922 5.85703 5.88784 5.89039 5.89173 5.91051 5.91640 8.73358 8.81557 22.19625 22.40112 22.46749 22.47828 22.53488 22.56857 22.57278 22.60164 22.64251 22.67678 22.68928 22.70008 22.75604 22.78009 41.46574 41.53541 217.61758 217.72104</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl O O C C C C C C C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.033262 -0.064755 -0.126525 -0.084559 0.307673 0.290278 0.015132 0.248851 -0.261053 0.359204 -0.407803 -0.374492 -0.393388 -0.375233 -0.203135 -0.199361 -0.106121 -0.179788 0.255661 0.253826 0.305980 0.266049 0.244242 0.262578</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.033262 -0.064755 -0.126525 -0.084559 0.307673 0.290278 0.015132 0.248851 -0.261053 0.359204 -0.152142 -0.120666 -0.087408 -0.109184 0.041107 0.063217 -0.106121 -0.179788</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">8.09272264e-01 2.72229824e+00 4.40280449e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.84683568e+02 -1.56917913e+01 1.93016078e+02 1.00531507e+01 5.07508205e+00 8.40213166e+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">-0.0013 0.0008 0.0021 2.1520 4.6164 8.8347 31.3601 51.2386 70.1306</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">31.3264 51.2251 70.1271 90.4385 134.7257 148.7035 166.5303 178.6272 236.6952 266.3066 300.0722 311.3657 329.9928 359.2086 415.8117 429.1157 449.7587 476.7490 511.2625 546.2975 564.4523 591.6774 634.8340 654.5014 673.7314 684.0892 737.8979 755.1692 784.4458 814.9006 826.4935 848.1659 882.6762 922.1265 922.8844 926.2921 961.5176 990.7750 1043.7022 1057.6323 1078.3402 1115.7434 1150.2789 1176.2901 1187.1910 1227.4742 1252.9346 1285.5306 1354.6877 1376.4970 1418.5185 1430.8560 1457.1311 1469.9025 1588.7169 1594.6883 1600.8241 1606.8280 1638.7358 1720.7575 3140.9879 3145.7006 3155.6403 3168.8877 3172.4934 3173.1182</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">18.5797 12.8778 7.3571 14.0329 6.8129 7.3585 8.3172 6.5152 9.6470 6.8229 8.7299 7.1321 7.3656 8.6421 4.6310 6.3980 4.4198 8.0112 6.0809 4.5265 7.0549 5.8837 8.3479 5.5778 6.9458 5.2128 5.7758 2.2620 7.3543 1.7224 3.0358 2.0144 6.6137 3.5930 1.5383 1.9059 1.4052 1.3803 3.4890 2.1551 2.3162 2.8396 2.0809 1.7257 2.0285 2.1179 1.4846 2.3469 6.2533 3.5058 2.7789 3.4417 3.8976 3.4286 8.3527 8.3603 7.1080 8.1481 11.5589 13.1672 1.0876 1.0900 1.0925 1.0938 1.0983 1.0969</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0107 0.0199 0.0213 0.0676 0.0729 0.0959 0.1359 0.1225 0.3184 0.2851 0.4631 0.4074 0.4726 0.6570 0.4718 0.6941 0.5268 1.0728 0.9365 0.7959 1.3243 1.2136 1.9822 1.4078 1.8576 1.4373 1.8529 0.7600 2.6663 0.6739 1.2218 0.8538 3.0360 1.8000 0.7719 0.9635 0.7655 0.7983 2.2393 1.4203 1.5868 2.0827 1.6222 1.4069 1.6845 1.8801 1.3732 2.2851 6.7614 3.9137 3.2946 4.1516 4.8758 4.3646 12.4213 12.5263 10.7322 12.3950 18.2888 22.9711 6.3220 6.3547 6.4099 6.4715 6.5128 6.5072</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.2346 0.4434 0.0792 0.4971 0.1261 0.2801 0.4576 1.2443 1.5023 4.3757 7.2281 1.7933 2.7297 3.2240 13.4658 7.2110 11.8262 5.1350 38.1404 7.1743 3.0587 4.3348 6.1766 22.7633 15.9880 14.9021 136.3424 9.7269 44.5664 38.0746 31.3000 2.4655 64.3094 12.3033 9.7576 3.1765 0.6339 1.0283 8.7871 12.9219 17.2360 33.8605 10.5360 75.0581 80.5012 31.8644 37.8293 6.6624 0.2964 19.8338 2.0423 84.7163 16.5563 13.1061 124.4863 1.2199 0.9319 35.0364 105.5342 263.7484 4.0785 3.2150 5.3316 0.6778 8.1946 8.5296</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
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               <property>
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</module>
