<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286450</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-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="1.39234"
                        y3="3.04209"
                        z3="0.3038"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.39252"
                        y3="3.04198"
                        z3="-0.30381"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="5.13374"
                        y3="-0.71443"
                        z3="-0.0999"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-5.13369"
                        y3="-0.71474"
                        z3="0.10022"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.0001"
                        y3="-3.09627"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.74138"
                        y3="0.39697"
                        z3="0.01205"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.7414"
                        y3="0.39692"
                        z3="-0.01188"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.18627"
                        y3="-0.97089"
                        z3="-0.03212"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1862"
                        y3="-0.97096"
                        z3="0.03233"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.00006"
                        y3="-1.89573"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.72136"
                        y3="1.37524"
                        z3="0.0957"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.72144"
                        y3="1.37513"
                        z3="-0.09561"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.5110"
                        y3="-1.3402"
                        z3="-0.06587"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.51091"
                        y3="-1.34036"
                        z3="0.06612"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.09533"
                        y3="1.02881"
                        z3="0.0521"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.09539"
                        y3="1.02861"
                        z3="-0.05199"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.46852"
                        y3="-0.30192"
                        z3="-0.03822"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.46849"
                        y3="-0.30214"
                        z3="0.03842"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.81316"
                        y3="-2.39021"
                        z3="-0.10673"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.8130"
                        y3="-2.39038"
                        z3="0.1070"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.85298"
                        y3="1.81821"
                        z3="0.09559"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.8531"
                        y3="1.81796"
                        z3="-0.09556"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <formula concise="C13H4Cl4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.95049999999986</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/C13H4Cl4O/c14-5-1-7-11(9(16)3-5)12-8(13(7)18)2-6(15)4-10(12)17/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,17,18,8,9,11,12,6,7,10,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:22ClClClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s6;s7;s5s8s9;s1s6;s2s7;s8;s9;s11;s12;s3s13s15;s4s14s16;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-17657.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=000286450.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000286450</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 4 5 6 6 6 7 7 8 8 9 9 11 12 13 13 14 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">11 12 17 18 10 7 8 11 9 12 10 13 10 14 15 16 17 19 18 20 17 21 18 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.7117 1.7117 1.7167 1.7167 1.2005 1.483 1.4391 1.3872 1.4391 1.3872 1.5045 1.3757 1.5045 1.3757 1.4176 1.4176 1.4127 1.0934 1.4127 1.0934 1.385 1.095 1.385 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">7 7 8 6 6 9 6 6 10 7 7 10 5 5 8 1 1 6 2 2 7 8 8 17 9 9 18 11 11 17 12 12 18 3 3 13 4 4 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">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="39">8 11 11 9 12 12 10 13 13 10 14 14 8 9 9 6 15 15 7 16 16 17 19 19 18 20 20 17 21 21 18 22 22 13 15 15 14 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">107.9735 135.0186 116.9861 107.9738 135.0183 116.9861 109.871 123.6163 126.4954 109.8713 123.6164 126.4951 127.93 127.9306 104.1394 123.9362 115.3407 120.696 123.9362 115.3409 120.6959 117.0601 121.6584 121.2807 117.0599 121.6582 121.281 119.8641 119.5513 120.5839 119.8641 119.5514 120.5836 118.6972 119.643 121.6556 118.6975 119.6428 121.6557</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 7 7 14 14 7 7 10 10 1 1 6 6 2 2 7 7 8 8 19 19 9 9 20 20 11 11 21 21 12 12 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">9 12 9 12 10 13 10 13 1 15 1 15 10 14 10 14 2 16 2 16 5 9 5 9 17 19 17 19 5 8 5 8 18 20 18 20 17 21 17 21 18 22 18 22 3 15 3 15 4 16 4 16 3 13 3 13 4 14 4 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">4.3009 -173.88 -173.8822 7.937 -3.4863 177.9375 175.0725 -3.5037 3.9398 -178.0426 -174.1207 3.8969 -3.4854 177.9362 175.0716 -3.5068 3.9388 -178.0429 -174.1193 3.8989 -178.6545 1.3596 -0.1295 179.8846 0.801 -179.5287 -177.5332 2.137 -178.6278 1.3581 -0.1004 179.8855 0.803 -179.529 -177.5339 2.1341 176.4072 -3.2742 -1.7731 178.5456 176.4077 -3.2721 -1.7731 178.5471 -179.1896 1.5487 1.1388 -178.1229 -179.1866 1.5489 1.1441 -178.1204 179.6434 -1.1018 -0.6786 178.5762 179.6393 -1.1029 -0.6842 178.5735</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 8778 NPrTT= 43164 LenC2= 7349 LenP2D= 23408.</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= 220 RedAO= T EigKep= 2.24D-04 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 132</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="60">0.00459 0.00909 0.01593 0.01690 0.01733 0.01765 0.01903 0.02000 0.02055 0.02067 0.02095 0.02115 0.02130 0.02141 0.02189 0.02235 0.02253 0.03040 0.04021 0.13784 0.15997 0.16000 0.16099 0.17392 0.22278 0.23477 0.23564 0.24258 0.24822 0.24939 0.24980 0.24991 0.24993 0.25001 0.25089 0.26630 0.28921 0.31055 0.32352 0.33957 0.33982 0.34238 0.34356 0.34424 0.34484 0.34518 0.35538 0.37719 0.39772 0.40867 0.41736 0.42609 0.43128 0.46513 0.46959 0.47091 0.49112 0.52496 0.75525 0.91553</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="4">RFO step: Lambda= 0.00000000D+00.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00014415 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="123">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="123">3.42904 3.42904 3.42551 3.42551 2.37959 2.84764 2.71978 2.67125 2.71978 2.67125 2.82655 2.64213 2.82655 2.64213 2.68626 2.68626 2.66373 2.06606 2.66373 2.06606 2.65407 2.06533 2.65407 2.06533 1.87680 2.39301 2.01226 1.87680 2.39301 2.01226 1.91477 2.18205 2.18547 1.91477 2.18205 2.18547 2.22304 2.22304 1.83711 2.18026 1.98557 2.11542 2.18026 1.98557 2.11542 2.03971 2.10289 2.14057 2.03971 2.10289 2.14057 2.09909 2.08164 2.10227 2.09909 2.08164 2.10227 2.09013 2.07861 2.11414 2.09013 2.07861 2.11414 0.09210 -2.99379 -2.99378 0.20351 -0.07457 3.11062 3.02510 -0.07289 0.09978 -3.11289 -2.98306 0.08746 -0.07457 3.11063 3.02510 -0.07289 0.09978 -3.11288 -2.98306 0.08746 -3.11204 0.02956 -0.01416 3.12745 0.00740 -3.14136 -3.08394 0.05048 -3.11202 0.02956 -0.01414 3.12744 0.00740 -3.14137 -3.08395 0.05048 3.03713 -0.08444 -0.04080 3.12082 3.03713 -0.08443 -0.04080 3.12082 -3.12251 0.04595 0.02642 -3.08830 -3.12251 0.04595 0.02642 -3.08830 3.13790 -0.03039 -0.02396 3.09093 3.13790 -0.03039 -0.02396 3.09093</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="123">-0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="123">-0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00009 0.00015 0.00015 0.00021 -0.00008 -0.00003 -0.00012 -0.00007 0.00009 0.00002 0.00015 0.00008 -0.00007 -0.00003 -0.00012 -0.00007 0.00009 0.00002 0.00015 0.00008 0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00007 0.00006 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00006 0.00006 -0.00010 -0.00008 -0.00004 -0.00001 -0.00010 -0.00008 -0.00004 -0.00001 0.00002 0.00004 0.00002 0.00004 0.00002 0.00004 0.00002 0.00004 -0.00001 -0.00003 -0.00003 -0.00005 -0.00001 -0.00003 -0.00003 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="123">-0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00003 0.00003 -0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="123">-0.00005 -0.00005 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00010 0.00017 0.00017 0.00024 -0.00008 -0.00004 -0.00013 -0.00009 0.00009 0.00002 0.00016 0.00009 -0.00008 -0.00004 -0.00014 -0.00009 0.00010 0.00002 0.00017 0.00009 0.00005 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00007 0.00005 0.00002 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00008 0.00005 -0.00010 -0.00007 -0.00003 -0.00001 -0.00010 -0.00008 -0.00003 0.00000 -0.00002 0.00005 0.00000 0.00007 -0.00002 0.00005 0.00000 0.00007 0.00002 -0.00005 0.00000 -0.00007 0.00002 -0.00005 0.00000 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="123">3.42899 3.42899 3.42551 3.42551 2.37961 2.84762 2.71980 2.67124 2.71980 2.67124 2.82654 2.64214 2.82654 2.64214 2.68626 2.68626 2.66371 2.06606 2.66371 2.06606 2.65408 2.06532 2.65408 2.06532 1.87680 2.39299 2.01228 1.87680 2.39299 2.01228 1.91476 2.18203 2.18550 1.91476 2.18203 2.18550 2.22303 2.22303 1.83712 2.18023 1.98560 2.11541 2.18023 1.98560 2.11541 2.03970 2.10287 2.14059 2.03970 2.10287 2.14059 2.09908 2.08168 2.10225 2.09908 2.08168 2.10225 2.09014 2.07858 2.11416 2.09014 2.07858 2.11416 0.09221 -2.99361 -2.99362 0.20375 -0.07465 3.11059 3.02497 -0.07298 0.09987 -3.11286 -2.98290 0.08755 -0.07465 3.11059 3.02497 -0.07298 0.09988 -3.11287 -2.98289 0.08755 -3.11200 0.02959 -0.01416 3.12743 0.00742 -3.14137 -3.08387 0.05053 -3.11200 0.02959 -0.01416 3.12743 0.00742 -3.14137 -3.08387 0.05053 3.03703 -0.08451 -0.04083 3.12082 3.03703 -0.08451 -0.04083 3.12082 -3.12253 0.04600 0.02642 -3.08823 -3.12253 0.04600 0.02643 -3.08823 3.13792 -0.03044 -0.02397 3.09086 3.13792 -0.03044 -0.02397 3.09086</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">0.000013 0.000003 0.000884 0.000144</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">-3.116067e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 4 5 6 6 6 7 7 8 8 9 9 11 12 13 13 14 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">11 12 17 18 10 7 8 11 9 12 10 13 10 14 15 16 17 19 18 20 17 21 18 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.8146 1.8146 1.8127 1.8127 1.2592 1.5069 1.4392 1.4136 1.4392 1.4136 1.4957 1.3982 1.4957 1.3982 1.4215 1.4215 1.4096 1.0933 1.4096 1.0933 1.4045 1.0929 1.4045 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">7 7 8 6 6 9 6 6 10 7 7 10 5 5 8 1 1 6 2 2 7 8 8 17 9 9 18 11 11 17 12 12 18 3 3 13 4 4 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">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="39">8 11 11 9 12 12 10 13 13 10 14 14 8 9 9 6 15 15 7 16 16 17 19 19 18 20 20 17 21 21 18 22 22 13 15 15 14 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">107.5328 137.1094 115.2939 107.5328 137.1094 115.294 109.7082 125.0221 125.2183 109.7082 125.0221 125.2183 127.3707 127.3707 105.2586 124.9195 113.7649 121.2046 124.9196 113.7649 121.2046 116.8666 120.4866 122.6454 116.8666 120.4866 122.6454 120.2692 119.2693 120.4515 120.2692 119.2693 120.4515 119.7559 119.0954 121.1311 119.7559 119.0954 121.1311</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 7 7 14 14 7 7 10 10 1 1 6 6 2 2 7 7 8 8 19 19 9 9 20 20 11 11 21 21 12 12 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">9 12 9 12 10 13 10 13 1 15 1 15 10 14 10 14 2 16 2 16 5 9 5 9 17 19 17 19 5 8 5 8 18 20 18 20 17 21 17 21 18 22 18 22 3 15 3 15 4 16 4 16 3 13 3 13 4 14 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">5.2771 -171.5313 -171.5312 11.6604 -4.2726 178.2256 173.3254 -4.1765 5.717 -178.3553 -170.9166 5.0111 -4.2724 178.2257 173.3256 -4.1762 5.7169 -178.3552 -170.9169 5.011 -178.307 1.6937 -0.8111 179.1896 0.4241 -179.9869 -176.6969 2.8921 -178.3058 1.6935 -0.81 179.1893 0.4238 -179.987 -176.6971 2.892 174.0145 -4.8378 -2.3377 178.8101 174.0145 -4.8377 -2.3378 178.81 -178.9068 2.6329 1.5138 -176.9465 -178.9066 2.633 1.5138 -176.9466 179.7884 -1.7413 -1.373 177.0973 179.7885 -1.7412 -1.373</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.392335"
                                 y3="3.042086"
                                 z3="0.303801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.392523"
                                 y3="3.041979"
                                 z3="-0.303808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="5.133743"
                                 y3="-0.714425"
                                 z3="-0.099898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-5.13369"
                                 y3="-0.714736"
                                 z3="0.100221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.000097"
                                 y3="-3.096266"
                                 z3="-0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.741384"
                                 y3="0.396968"
                                 z3="0.012045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.741403"
                                 y3="0.396917"
                                 z3="-0.011883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.186265"
                                 y3="-0.970893"
                                 z3="-0.032123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.186196"
                                 y3="-0.970964"
                                 z3="0.032332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.000061"
                                 y3="-1.895732"
                                 z3="0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.721355"
                                 y3="1.375242"
                                 z3="0.095697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.721439"
                                 y3="1.375128"
                                 z3="-0.095607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.510995"
                                 y3="-1.3402"
                                 z3="-0.065874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.510906"
                                 y3="-1.340357"
                                 z3="0.066122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.095331"
                                 y3="1.028812"
                                 z3="0.052099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.095388"
                                 y3="1.028612"
                                 z3="-0.051991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.468519"
                                 y3="-0.301915"
                                 z3="-0.038219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.468492"
                                 y3="-0.302137"
                                 z3="0.038416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.813163"
                                 y3="-2.390207"
                                 z3="-0.106725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.813002"
                                 y3="-2.390383"
                                 z3="0.107003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.852984"
                                 y3="1.818214"
                                 z3="0.095585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.853096"
                                 y3="1.817958"
                                 z3="-0.095559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C13H4Cl4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.95049999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H4Cl4O/c14-5-1-7-11(9(16)3-5)12-8(13(7)18)2-6(15)4-10(12)17/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,17,18,8,9,11,12,6,7,10,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:22ClClClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s6;s7;s5s8s9;s1s6;s2s7;s8;s9;s11;s12;s3s13s15;s4s14s16;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.850372 0.000000 5.317187 7.532881 0.000000 7.532872 5.317187 10.269383 0.000000 6.301589 6.301563 5.660164 5.660169 0.000000 2.739618 3.413123 4.532168 5.979980 3.571041 0.000000 3.413124 2.739622 5.979981 4.532166 3.571035 1.482980 0.000000 4.032284 4.777772 3.956381 6.326528 2.434180 1.439067 2.363730 0.000000 4.777770 4.032279 6.326526 3.956384 2.434183 2.363729 1.439060 2.373336 0.000000 5.139328 5.139325 5.268793 5.268792 1.200534 2.409601 2.409596 1.504476 1.504473 0.000000 1.711704 3.554413 4.006165 7.166566 4.792315 1.387213 2.652144 2.409774 3.736650 3.697466 0.000000 3.554415 1.711703 7.166573 4.006162 4.792304 2.652147 1.387219 3.736655 2.409772 3.697466 3.448105 0.000000 4.537895 5.873462 2.696583 7.672027 3.064752 2.480997 3.687626 1.375659 3.716881 2.572501 2.832536 5.028657 0.000000 5.873465 4.537896 7.672028 2.696583 3.064757 3.687630 2.480997 3.716884 1.375663 2.572499 5.028656 2.832538 5.023635 0.000000 2.648928 4.931566 2.686466 8.411841 5.157467 2.437601 3.888948 2.765944 4.725565 4.258680 1.417648 4.831462 2.442864 6.086300 0.000000 4.931564 2.648926 8.411841 2.686467 5.157455 3.888945 2.437600 4.725565 2.765941 4.258675 4.831457 1.417643 6.086296 2.442864 6.191594 0.000000 3.950932 5.906090 1.716665 8.613222 4.454190 2.815711 4.267611 2.378288 4.703082 3.817319 2.425566 5.454487 1.412676 6.069825 1.385013 6.697415 0.000000 5.906090 3.950934 8.613220 1.716666 4.454183 4.267610 2.815710 4.703081 2.378285 3.817312 5.454484 2.425567 6.069820 1.412671 6.697416 1.385017 6.937434 0.000000 5.630017 6.872793 2.862409 8.124192 2.902281 3.474870 4.517964 2.160281 4.245993 2.858228 3.925764 5.894106 1.093384 5.429344 3.434317 6.826587 2.189783 6.621200 0.000000 6.872795 5.630016 8.124186 2.862417 2.902285 4.517964 3.474867 4.245992 2.160283 2.858221 5.894103 3.925765 5.429338 1.093384 6.826588 3.434319 6.621200 2.189781 5.630223 0.000000 2.756086 5.401154 2.844788 9.336818 6.245478 3.421838 4.810408 3.860935 5.759935 5.352338 2.177169 5.595272 3.435489 7.104684 1.095027 6.994650 2.158857 7.622543 4.339696 7.883387 0.000000 5.401160 2.756087 9.336823 2.844783 6.245463 4.810409 3.421841 5.759937 3.860932 5.352333 5.595273 2.177168 7.104681 3.435487 6.994655 1.095028 7.622545 2.158859 7.883387 4.339696 7.708450 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4955648 0.1791860 0.1321270</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-10.01532 -9.99425 -9.99424 -9.98946 -9.98945 -9.96089 -9.96074 -9.94863 -9.94862 -9.94546 -9.94544 -9.94483 -9.94482 -9.20993 -9.20992 -9.20697 -9.20694 -7.03530 -7.03530 -7.03241 -7.03240 -7.02187 -7.02187 -7.02104 -7.02104 -7.01891 -7.01890 -7.01762 -7.01762 -1.01459 -0.87786 -0.86467 -0.84587 -0.83820 -0.82106 -0.77990 -0.74227 -0.71264 -0.70664 -0.67168 -0.64986 -0.59115 -0.58255 -0.54975 -0.52455 -0.50064 -0.48857 -0.48247 -0.44659 -0.43984 -0.43843 -0.42908 -0.42634 -0.42479 -0.40424 -0.39349 -0.38731 -0.38251 -0.37775 -0.35962 -0.35670 -0.35598 -0.34582 -0.32349 -0.31922 -0.29824 -0.29467 -0.29337 -0.26639 -0.26081 -0.25010 -0.25000 -0.23481 -0.22098</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.14033 -0.09415 -0.06723 -0.03679 -0.01249 -0.01166 -0.00786 0.02256 0.02738 0.07977 0.10031 0.10586 0.11024 0.11484 0.13278 0.13622 0.13805 0.14167 0.16756 0.19429 0.21072 0.21516 0.22494 0.22553 0.24140 0.24319 0.25425 0.26592 0.26858 0.26913 0.28899 0.29822 0.31175 0.31306 0.31575 0.32634 0.33121 0.33783 0.34982 0.35174 0.36181 0.36366 0.36455 0.37600 0.38260 0.39320 0.40477 0.40972 0.41471 0.42118 0.44428 0.45096 0.45587 0.46439 0.47988 0.49369 0.50704 0.50730 0.53209 0.54216 0.55314 0.56373 0.57326 0.59876 0.61304 0.62573 0.63004 0.63976 0.65322 0.66778 0.67083 0.67427 0.67856 0.70633 0.71206 0.73884 0.74888 0.75685 0.76676 0.76829 0.80105 0.80204 0.83845 0.84323 0.89804 0.90533 0.91380 0.93107 0.95201 0.97465 0.98607 1.01703 1.02707 1.04881 1.09454 1.11097 1.12275 1.13492 1.14111 1.17177 1.18829 1.24646 1.25352 1.29734 1.37209 1.37313 1.68032 5.83155 5.84937 5.85263 5.86623 5.88168 5.88471 5.88657 5.88758 5.89121 5.90857 5.92018 6.01817 8.79538 8.86368 8.86645 8.96831 22.19193 22.40646 22.47131 22.53278 22.53606 22.59518 22.61361 22.65587 22.68181 22.68770 22.72599 22.77624 22.79005 41.52854 217.70516 217.78618 217.78728 217.90554</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <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>
                     </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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="220">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   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="220">0.74383 1.22402 0.97477 1.00906 1.09258 0.91814 1.80414 1.78341 1.80154 0.22663 0.22830 0.22746 0.94725 0.68476 0.90766 0.91617 0.52415 0.93949 0.74383 1.22402 0.97477 1.00906 1.09258 0.91814 1.80414 1.78341 1.80154 0.22663 0.22830 0.22746 0.94725 0.68476 0.90766 0.91618 0.52414 0.93948 0.74382 1.22404 0.97451 1.00956 1.09105 0.92132 1.78416 1.80258 1.80215 0.22813 0.22676 0.22749 0.69485 0.92783 0.91450 0.53519 0.91656 0.95269 0.74382 1.22404 0.97451 1.00956 1.09105 0.92132 1.78416 1.80258 1.80215 0.22813 0.22676 0.22749 0.69485 0.92782 0.91450 0.53521 0.91655 0.95269 1.13245 0.85918 0.97746 0.83948 1.34478 1.10183 0.95582 0.38379 0.17852 0.32646 1.17427 0.81372 0.74915 0.41333 0.90511 0.91812 0.80604 -0.18301 -0.27675 0.20284 1.17427 0.81372 0.74915 0.41334 0.90511 0.91812 0.80604 -0.18302 -0.27673 0.20284 1.17432 0.81368 0.75214 0.46810 0.93334 0.90296 0.78700 -0.04359 -0.23728 0.23478 1.17432 0.81368 0.75214 0.46810 0.93334 0.90296 0.78700 -0.04358 -0.23729 0.23478 1.17451 0.81359 0.79168 0.30254 0.93539 0.89018 0.69569 0.44986 0.09618 0.16054 1.17432 0.81382 0.74114 0.72385 0.95268 0.82030 0.83720 0.09042 -0.04541 0.25067 1.17432 0.81382 0.74114 0.72385 0.95268 0.82029 0.83720 0.09041 -0.04540 0.25067 1.17432 0.81392 0.74933 0.58304 0.92405 0.95592 0.75823 0.07749 0.18809 0.19509 1.17432 0.81392 0.74933 0.58304 0.92405 0.95592 0.75823 0.07749 0.18809 0.19509 1.17435 0.81398 0.75225 0.50363 0.91617 0.93038 0.78040 0.06461 0.06994 0.20325 1.17435 0.81398 0.75225 0.50363 0.91618 0.93037 0.78040 0.06462 0.06993 0.20325 1.17436 0.81394 0.75421 0.61132 0.81378 0.95759 0.83131 -0.05149 -0.00465 0.25162 1.17436 0.81394 0.75421 0.61132 0.81379 0.95758 0.83131 -0.05149 -0.00465 0.25162 0.50756 0.18863 0.50756 0.18863 0.50647 0.21411 0.50647 0.21412</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0001 1.4587 0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4587</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-126.3273 -135.1446 -130.0824</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0003 0.1100 -0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.1908 -4.6265 0.4357 0.0003 0.1100 -0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0006 -67.6095 -0.0305 0.0007 -18.4923 -0.0113 0.0007 -34.5499 -0.0074 0.5348</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6722.2791 -2549.4299 -155.3408 -0.0756 12.9522 -0.0552 0.0058 6.5786 0.0163 -1436.7122 -1161.9020 -439.2884 0.0026 -0.8482 -0.0224</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.536868"
                                 y3="3.159648"
                                 z3="0.446724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.537064"
                                 y3="3.159533"
                                 z3="-0.446698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="5.25977"
                                 y3="-0.798804"
                                 z3="-0.131701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-5.259714"
                                 y3="-0.799133"
                                 z3="0.131886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.000101"
                                 y3="-3.102828"
                                 z3="0.000133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.75338"
                                 y3="0.435225"
                                 z3="0.00963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.753402"
                                 y3="0.435177"
                                 z3="-0.009496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.187767"
                                 y3="-0.935693"
                                 z3="-0.048012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.187702"
                                 y3="-0.935767"
                                 z3="0.048204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.000062"
                                 y3="-1.843604"
                                 z3="0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.78768"
                                 y3="1.392356"
                                 z3="0.120475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.787762"
                                 y3="1.392237"
                                 z3="-0.12038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.521368"
                                 y3="-1.353922"
                                 z3="-0.085848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.521276"
                                 y3="-1.354079"
                                 z3="0.086054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.155273"
                                 y3="1.008774"
                                 z3="0.063585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.155331"
                                 y3="1.008571"
                                 z3="-0.063472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.506193"
                                 y3="-0.34587"
                                 z3="-0.056139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.506166"
                                 y3="-0.346091"
                                 z3="0.056306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.767899"
                                 y3="-2.418189"
                                 z3="-0.129282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.76774"
                                 y3="-2.41836"
                                 z3="0.129532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.929156"
                                 y3="1.777388"
                                 z3="0.133045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.929263"
                                 y3="1.777133"
                                 z3="-0.132962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C13H4Cl4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.95049999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H4Cl4O/c14-5-1-7-11(9(16)3-5)12-8(13(7)18)2-6(15)4-10(12)17/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,17,18,8,9,11,12,6,7,10,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:22ClClClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s6;s7;s5s8s9;s1s6;s2s7;s8;s9;s11;s12;s3s13s15;s4s14s16;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.201133 0.000000 5.464789 7.871760 0.000000 7.871759 5.464789 10.522786 0.000000 6.463722 6.463721 5.743694 5.743694 0.000000 2.868341 3.588345 4.674437 6.139698 3.617366 0.000000 3.588344 2.868342 6.139698 4.674437 3.617366 1.506904 0.000000 4.139861 4.935031 4.075163 6.451436 2.471708 1.439247 2.376743 0.000000 4.935030 4.139862 6.451436 4.075163 2.471708 2.376743 1.439247 2.377417 0.000000 5.252976 5.252978 5.364095 5.364096 1.259224 2.400134 2.400134 1.495748 1.495748 0.000000 1.814571 3.807692 4.113416 7.380279 4.839070 1.413563 2.718489 2.409999 3.778660 3.698851 0.000000 3.807691 1.814570 7.380278 4.113416 4.839069 2.718489 1.413563 3.778660 2.409999 3.698852 3.583545 0.000000 4.650289 6.080490 2.794478 7.803873 3.069666 2.517130 3.732402 1.398155 3.734973 2.569857 2.850072 5.109911 0.000000 6.080489 4.650289 7.803873 2.794478 3.069666 3.732402 2.517130 3.734973 1.398155 2.569857 5.109911 2.850072 5.045573 0.000000 2.718876 5.186923 2.781076 8.607276 5.183088 2.470012 3.951214 2.768481 4.758456 4.253874 1.421507 4.961299 2.450816 6.148722 0.000000 5.186922 2.718876 8.607276 2.781077 5.183088 3.951214 2.470012 4.758456 2.768481 4.253875 4.961298 1.421507 6.148722 2.450816 6.311883 0.000000 4.052132 6.154252 1.812703 8.779632 4.460567 2.862240 4.330862 2.392291 4.731968 3.813047 2.450696 5.572352 1.409586 6.112863 1.404471 6.797828 0.000000 6.154252 4.052132 8.779632 1.812703 4.460568 4.330862 2.862240 4.731968 2.392291 3.813048 5.572352 2.450696 6.112863 1.409586 6.797828 1.404471 7.013260 0.000000 5.741036 7.052974 2.971841 8.193420 2.854152 3.495649 4.533830 2.168229 4.227985 2.829809 3.942520 5.939149 1.093311 5.399452 3.454176 6.843367 2.201121 6.609987 0.000000 7.052973 5.741036 8.193420 2.971841 2.854152 4.533830 3.495649 4.227985 2.168229 2.829809 5.939149 3.942520 5.399451 1.093311 6.843367 3.454177 6.609987 2.201121 5.541686 0.000000 2.780662 5.667979 2.911596 9.543259 6.266709 3.449954 4.873213 3.861192 5.792292 5.344814 2.175851 5.735479 3.440187 7.170521 1.092926 7.128791 2.173226 7.732985 4.361216 7.902704 0.000000 5.667978 2.780662 9.543259 2.911596 6.266709 4.873212 3.449954 5.792292 3.861192 5.344814 5.735479 2.175851 7.170521 3.440187 7.128791 1.092926 7.732985 2.173226 7.902704 4.361216 7.862920 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4656002 0.1699713 0.1255050</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= 202 202 202 202 204 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 8778 NPrTT= 43164 LenC2= 7295 LenP2D= 23122.</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= 220 RedAO= T EigKep= 2.33D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 202 202 202 202 202 MxSgAt= 22 MxSgA2= 22.</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">-2411.83806426419</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2411.82148919901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016575065182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.01795479882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.196465599813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2411.92879652648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.089158272340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.11976035241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190963825935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.12250883953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002748487113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.12562794923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003119109704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.12588062711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252677880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.12589108109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010453982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.12589258677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001505671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.12604691679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154330027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.12604723618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000319391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.12604677175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000464430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.12604734218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000570427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.12604734783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.12604734828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.12604734841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.12604734842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.12604734838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2412.12604735</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">2.405600711918e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.063801366063e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.566213251806e+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=301063459.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166434 IEndB=      166434 NGot=   939524096 MDV=   643857458</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857458 LenY=   643808617</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.23799116e-05 5.73902364e-01 8.06703549e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011157247 0.047718887 0.011014293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011159926 0.047717698 -0.011017471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046124454 -0.010597774 -0.001602634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046123413 -0.010600551 0.001603782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001802 -0.087313977 -0.000001461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005810458 -0.016202769 -0.001720823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005810308 -0.016196215 0.001719506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012612364 0.005975539 -0.000079467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012607310 0.005971647 0.000101408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000732 0.086009753 -0.000016848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017913559 -0.024483026 -0.004253484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017908113 -0.024486659 0.004255393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010146855 -0.004989210 0.000337641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010142054 -0.004989957 -0.000341965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001646062 0.009070138 0.000137621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001642418 0.009067697 -0.000140100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027270875 -0.004663412 -0.000082384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027269674 -0.004657886 0.000083053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000714966 -0.000508654 0.000184565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000714749 -0.000508695 -0.000182569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001096048 -0.000666207 0.000301853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001096636 -0.000666365 -0.000299908</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.087313977</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021097902</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15638397938</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15639963042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015651041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15639962980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15639970881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15639977646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15639978237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15639978283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15639978292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15639978291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-2412.15639978</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.404271612154e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.975084400890e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.522526292467e+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=301063459.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166434 IEndB=      166434 NGot=   939524096 MDV=   643857458</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857458 LenY=   643808617</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2448.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T16:14:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl Cl Cl O C C C C C C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.046640 0.046641 0.022821 0.022821 -0.099758 0.477164 0.477149 0.214547 0.214549 -0.310176 -0.358987 -0.358982 -0.419485 -0.419483 -0.208969 -0.208963 -0.151990 -0.151992 0.303811 0.303811 0.279415 0.279415</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                        </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="220">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">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   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">0.74385 1.22399 0.97502 1.00959 1.09501 0.92321 1.80379 1.78204 1.80141 0.22687 0.22893 0.22773 0.94037 0.65991 0.90282 0.94420 0.56426 0.94611 0.74385 1.22399 0.97502 1.00959 1.09501 0.92321 1.80379 1.78204 1.80141 0.22687 0.22893 0.22773 0.94037 0.65992 0.90282 0.94421 0.56426 0.94610 0.74384 1.22400 0.97487 1.00983 1.09319 0.92474 1.78275 1.80219 1.80236 0.22876 0.22711 0.22773 0.67006 0.91890 0.91406 0.57305 0.93247 0.96825 0.74384 1.22400 0.97487 1.00983 1.09319 0.92474 1.78275 1.80219 1.80236 0.22876 0.22711 0.22773 0.67007 0.91889 0.91406 0.57307 0.93246 0.96825 1.13256 0.85909 0.98162 0.86552 1.34319 1.06102 0.95092 0.40332 0.20380 0.33984 1.17432 0.81377 0.74890 0.44969 0.89413 0.90869 0.79960 -0.19930 -0.26761 0.20234 1.17432 0.81377 0.74890 0.44969 0.89413 0.90869 0.79961 -0.19931 -0.26760 0.20234 1.17433 0.81373 0.75147 0.47890 0.92547 0.89876 0.79115 -0.02875 -0.23880 0.24045 1.17433 0.81373 0.75147 0.47890 0.92547 0.89877 0.79115 -0.02874 -0.23881 0.24045 1.17457 0.81362 0.79001 0.33887 0.92903 0.87426 0.68617 0.45883 0.08012 0.17475 1.17447 0.81384 0.73736 0.77189 0.93688 0.77365 0.82385 0.06512 -0.02498 0.24248 1.17447 0.81384 0.73736 0.77189 0.93689 0.77364 0.82385 0.06511 -0.02497 0.24248 1.17434 0.81394 0.75162 0.58542 0.91068 0.96367 0.75115 0.08067 0.18076 0.19300 1.17434 0.81394 0.75162 0.58542 0.91068 0.96367 0.75115 0.08066 0.18076 0.19300 1.17438 0.81400 0.75528 0.51178 0.91726 0.92575 0.77183 0.05943 0.05404 0.20696 1.17438 0.81400 0.75528 0.51178 0.91726 0.92574 0.77183 0.05945 0.05403 0.20696 1.17449 0.81395 0.74930 0.65614 0.77870 0.93999 0.82108 -0.04385 -0.03308 0.24937 1.17449 0.81395 0.74930 0.65614 0.77870 0.93999 0.82108 -0.04385 -0.03308 0.24937 0.50575 0.18346 0.50575 0.18346 0.50577 0.20930 0.50577 0.20930</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl Cl Cl O C C C C C C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.000885 0.000885 -0.018177 -0.018177 -0.140874 0.475456 0.475457 0.193285 0.193285 -0.320234 -0.314558 -0.314559 -0.405256 -0.405256 -0.190722 -0.190722 -0.106089 -0.106089 0.310795 0.310795 0.284934 0.284934</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.55208308e-05 4.81791074e-01 -5.16192341e-06</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 1.2246 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2246</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.9476 -137.1299 -131.0120</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0003 0.3593 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.0822 -5.1000 1.0178 0.0003 0.3593 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0004 -74.4675 -0.0278 0.0010 -15.3673 -0.0095 0.0008 -35.7986 -0.0102 0.9630</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7107.8395 -2684.8096 -175.2045 -0.0811 14.2539 -0.0594 0.0196 1.7084 0.0163 -1515.5343 -1227.7118 -465.7118 0.0051 -1.3326 -0.0240</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">-2412.1563998</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.128E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.248E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.0350129,-3.7917547,0.7567418,0.000223,0.2671621,0.0001452</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H4Cl4O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000155 0.4817911 -0.0000052</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.53686752"
                        y3="3.15964784"
                        z3="0.4467241">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003231 -0.000012717 -0.000000856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003224 -0.000012713 0.000000711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000181 0.000001789 0.000001164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000206 0.000001803 -0.000001173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000011 -0.000012553 0.000000592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000712 0.000009593 0.000000299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000692 0.000009570 -0.000000044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000008694 -0.000014612 0.000001136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008635 -0.000014452 -0.000000514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000026 0.000021476 -0.000001588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005904 0.000010926 0.000001717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005923 0.000010895 -0.000001522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016774 0.000005466 -0.000000185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000016824 0.000005475 0.000000515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004875 0.000011270 0.000001481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004818 0.000011247 -0.000001635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009015 -0.000011069 -0.000001945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009033 -0.000011160 0.000001821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003477 -0.000000408 0.000000238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003476 -0.000000409 -0.000000231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001205 -0.000004710 -0.000000025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001203 -0.000004706 0.000000042</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.53706354"
                        y3="3.15953268"
                        z3="-0.44669775"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="5.25977047"
                        y3="-0.79880397"
                        z3="-0.13170057"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-5.25971401"
                        y3="-0.79913317"
                        z3="0.13188644"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.00010133"
                        y3="-3.10282789"
                        z3="0.00013304"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7533801"
                        y3="0.43522536"
                        z3="0.00962957"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.75340218"
                        y3="0.43517697"
                        z3="-0.00949599"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.18776715"
                        y3="-0.93569307"
                        z3="-0.04801157"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.18770195"
                        y3="-0.93576678"
                        z3="0.04820365"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0000616"
                        y3="-1.84360409"
                        z3="0.00011678"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.78767957"
                        y3="1.39235593"
                        z3="0.12047451"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.78776242"
                        y3="1.39223743"
                        z3="-0.12037967"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.52136784"
                        y3="-1.3539222"
                        z3="-0.08584786"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.52127616"
                        y3="-1.35407907"
                        z3="0.08605421"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.15527277"
                        y3="1.00877405"
                        z3="0.06358479"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.15533115"
                        y3="1.00857101"
                        z3="-0.06347221"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.50619317"
                        y3="-0.34587021"
                        z3="-0.05613939"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.50616554"
                        y3="-0.34609072"
                        z3="0.05630583"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.76789937"
                        y3="-2.41818946"
                        z3="-0.12928196"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.76773977"
                        y3="-2.41836023"
                        z3="0.12953223"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.92915621"
                        y3="1.77738779"
                        z3="0.13304477"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.92926338"
                        y3="1.77713279"
                        z3="-0.13296193"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.95049999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H4Cl4O/c14-5-1-7-11(9(16)3-5)12-8(13(7)18)2-6(15)4-10(12)17/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,17,18,8,9,11,12,6,7,10,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:22ClClClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s6;s7;s5s8s9;s1s6;s2s7;s8;s9;s11;s12;s3s13s15;s4s14s16;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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286450</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H4Cl4O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.53687"
                        y3="3.15965"
                        z3="0.44672"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.53706"
                        y3="3.15953"
                        z3="-0.4467"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="5.25977"
                        y3="-0.7988"
                        z3="-0.1317"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-5.25971"
                        y3="-0.79913"
                        z3="0.13189"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.0001"
                        y3="-3.10283"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.75338"
                        y3="0.43523"
                        z3="0.00963"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.7534"
                        y3="0.43518"
                        z3="-0.0095"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.18777"
                        y3="-0.93569"
                        z3="-0.04801"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1877"
                        y3="-0.93577"
                        z3="0.0482"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.00006"
                        y3="-1.8436"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.78768"
                        y3="1.39236"
                        z3="0.12048"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.78776"
                        y3="1.39224"
                        z3="-0.12038"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.52137"
                        y3="-1.35392"
                        z3="-0.08585"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.52128"
                        y3="-1.35408"
                        z3="0.08605"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.15527"
                        y3="1.00877"
                        z3="0.06359"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.15533"
                        y3="1.00857"
                        z3="-0.06347"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.50619"
                        y3="-0.34587"
                        z3="-0.05614"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.50617"
                        y3="-0.34609"
                        z3="0.05631"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.7679"
                        y3="-2.41819"
                        z3="-0.12928"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.76774"
                        y3="-2.41836"
                        z3="0.12953"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.92916"
                        y3="1.77739"
                        z3="0.13305"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.92926"
                        y3="1.77713"
                        z3="-0.13296"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <formula concise="C13H4Cl4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.95049999999986</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/C13H4Cl4O/c14-5-1-7-11(9(16)3-5)12-8(13(7)18)2-6(15)4-10(12)17/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,17,18,8,9,11,12,6,7,10,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:22ClClClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s6;s7;s5s8s9;s1s6;s2s7;s8;s9;s11;s12;s3s13s15;s4s14s16;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-18293.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=000286450-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000286450</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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">0.000021 0.000007 0.000603 0.000137</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.457553e-09</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>
                  </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="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">1636.1300850588</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.536868"
                                 y3="3.159648"
                                 z3="0.446724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.537064"
                                 y3="3.159533"
                                 z3="-0.446698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="5.25977"
                                 y3="-0.798804"
                                 z3="-0.131701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-5.259714"
                                 y3="-0.799133"
                                 z3="0.131886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.000101"
                                 y3="-3.102828"
                                 z3="0.000133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.75338"
                                 y3="0.435225"
                                 z3="0.00963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.753402"
                                 y3="0.435177"
                                 z3="-0.009496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.187767"
                                 y3="-0.935693"
                                 z3="-0.048012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.187702"
                                 y3="-0.935767"
                                 z3="0.048204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.000062"
                                 y3="-1.843604"
                                 z3="0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.78768"
                                 y3="1.392356"
                                 z3="0.120475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.787762"
                                 y3="1.392237"
                                 z3="-0.12038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.521368"
                                 y3="-1.353922"
                                 z3="-0.085848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.521276"
                                 y3="-1.354079"
                                 z3="0.086054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.155273"
                                 y3="1.008774"
                                 z3="0.063585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.155331"
                                 y3="1.008571"
                                 z3="-0.063472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.506193"
                                 y3="-0.34587"
                                 z3="-0.056139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.506166"
                                 y3="-0.346091"
                                 z3="0.056306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.767899"
                                 y3="-2.418189"
                                 z3="-0.129282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.76774"
                                 y3="-2.41836"
                                 z3="0.129532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.929156"
                                 y3="1.777388"
                                 z3="0.133045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.929263"
                                 y3="1.777133"
                                 z3="-0.132962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C13H4Cl4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.95049999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H4Cl4O/c14-5-1-7-11(9(16)3-5)12-8(13(7)18)2-6(15)4-10(12)17/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,17,18,8,9,11,12,6,7,10,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:22ClClClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s6;s7;s5s8s9;s1s6;s2s7;s8;s9;s11;s12;s3s13s15;s4s14s16;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.201134 0.000000 5.464789 7.871760 0.000000 7.871759 5.464789 10.522786 0.000000 6.463722 6.463722 5.743694 5.743694 0.000000 2.868342 3.588345 4.674436 6.139698 3.617366 0.000000 3.588344 2.868342 6.139697 4.674437 3.617366 1.506903 0.000000 4.139861 4.935031 4.075163 6.451436 2.471708 1.439247 2.376743 0.000000 4.935030 4.139863 6.451435 4.075163 2.471708 2.376743 1.439247 2.377417 0.000000 5.252976 5.252978 5.364095 5.364096 1.259224 2.400133 2.400134 1.495748 1.495749 0.000000 1.814570 3.807693 4.113415 7.380279 4.839070 1.413564 2.718489 2.409999 3.778661 3.698851 0.000000 3.807691 1.814571 7.380278 4.113416 4.839069 2.718488 1.413563 3.778660 2.409999 3.698851 3.583545 0.000000 4.650289 6.080490 2.794477 7.803873 3.069666 2.517130 3.732402 1.398155 3.734973 2.569856 2.850072 5.109910 0.000000 6.080489 4.650289 7.803872 2.794478 3.069666 3.732402 2.517130 3.734973 1.398155 2.569857 5.109911 2.850072 5.045573 0.000000 2.718876 5.186924 2.781076 8.607276 5.183089 2.470012 3.951214 2.768481 4.758456 4.253874 1.421507 4.961298 2.450816 6.148722 0.000000 5.186922 2.718876 8.607275 2.781076 5.183088 3.951214 2.470012 4.758456 2.768481 4.253875 4.961299 1.421507 6.148722 2.450816 6.311883 0.000000 4.052131 6.154253 1.812703 8.779631 4.460568 2.862239 4.330861 2.392291 4.731967 3.813047 2.450696 5.572352 1.409586 6.112862 1.404471 6.797828 0.000000 6.154253 4.052132 8.779632 1.812702 4.460568 4.330862 2.862240 4.731968 2.392292 3.813048 5.572353 2.450697 6.112863 1.409586 6.797829 1.404472 7.013260 0.000000 5.741035 7.052974 2.971840 8.193419 2.854152 3.495648 4.533829 2.168229 4.227985 2.829808 3.942520 5.939147 1.093311 5.399451 3.454176 6.843367 2.201121 6.609987 0.000000 7.052973 5.741036 8.193419 2.971841 2.854152 4.533829 3.495649 4.227985 2.168229 2.829809 5.939149 3.942520 5.399452 1.093311 6.843368 3.454176 6.609987 2.201121 5.541686 0.000000 2.780662 5.667979 2.911596 9.543259 6.266709 3.449954 4.873212 3.861192 5.792292 5.344814 2.175851 5.735479 3.440187 7.170521 1.092926 7.128791 2.173226 7.732986 4.361215 7.902704 0.000000 5.667978 2.780661 9.543258 2.911596 6.266708 4.873212 3.449954 5.792291 3.861192 5.344814 5.735479 2.175852 7.170521 3.440187 7.128791 1.092926 7.732985 2.173227 7.902703 4.361215 7.862920 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H4Cl4O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.536821"
                                 y3="-2.871613"
                                 z3="-0.447207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.536822"
                                 y3="-2.871614"
                                 z3="0.447207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="5.259784"
                                 y3="1.086946"
                                 z3="0.130096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-5.259784"
                                 y3="1.086946"
                                 z3="-0.130097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.0000"
                                 y3="3.390805"
                                 z3="0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.753388"
                                 y3="-0.147224"
                                 z3="-0.009806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.753388"
                                 y3="-0.147224"
                                 z3="0.009807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.18775"
                                 y3="1.223707"
                                 z3="0.047724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.18775"
                                 y3="1.223707"
                                 z3="-0.047726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.000001"
                                 y3="2.131581"
                                 z3="-0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.787683"
                                 y3="-1.10432"
                                 z3="-0.121003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.787682"
                                 y3="-1.104319"
                                 z3="0.121005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.52135"
                                 y3="1.641977"
                                 z3="0.085138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.521349"
                                 y3="1.641978"
                                 z3="-0.085137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.155282"
                                 y3="-0.720695"
                                 z3="-0.064547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.155281"
                                 y3="-0.720695"
                                 z3="0.064546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.506197"
                                 y3="0.633957"
                                 z3="0.055091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.506198"
                                 y3="0.633958"
                                 z3="-0.055092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.767861"
                                 y3="2.706251"
                                 z3="0.128513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.767861"
                                 y3="2.706252"
                                 z3="-0.128515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.929167"
                                 y3="-1.489283"
                                 z3="-0.134272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.929166"
                                 y3="-1.489283"
                                 z3="0.134271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C13H4Cl4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.95049999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H4Cl4O/c14-5-1-7-11(9(16)3-5)12-8(13(7)18)2-6(15)4-10(12)17/h1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,17,18,8,9,11,12,6,7,10,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:22ClClClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s6;s7;s5s8s9;s1s6;s2s7;s8;s9;s11;s12;s3s13s15;s4s14s16;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">0.4656002 0.1699713 0.1255050</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= 8778 NPrTT= 43164 LenC2= 7295 LenP2D= 23122.</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= 220 RedAO= T EigKep= 2.33D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 202 202 202 202 202 MxSgAt= 22 MxSgA2= 22.</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">-2411.89933255670</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2411.54524876291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.354083793790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2411.80994475673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.264695993819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.08359002506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273645268335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.14854934008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064959315021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15371009888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005160758803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15532632494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001616226054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15616104654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000834721600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15619101022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029963681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15619471031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003700092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15639933413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204623814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15639948953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15639896988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000519653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15639976494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000795068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15639978745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15639978936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15639978965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15639978971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2412.15639978965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000064</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">-2412.15639979</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">2.404271614076e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.975084382095e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.522526283171e+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=301063811.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166786 IEndB=      166786 NGot=   939524096 MDV=   643857106</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857106 LenY=   643808265</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=  24310 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523652 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=300904016.</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= 24310 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 1.61D-14 1.45D-09 XBig12= 9.71D+02 1.79D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 1.61D-14 1.45D-09 XBig12= 1.99D+02 2.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 1.61D-14 1.45D-09 XBig12= 1.64D+00 1.74D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 1.61D-14 1.45D-09 XBig12= 2.64D-03 6.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.61D-14 1.45D-09 XBig12= 8.30D-07 1.15D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 1.61D-14 1.45D-09 XBig12= 2.29D-10 2.34D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.61D-14 1.45D-09 XBig12= 8.90D-14 4.70D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.61D-14 1.45D-09 XBig12= 4.83D-16 2.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 357 with 69 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 199.25 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">319.008 0.000 213.619 2.365 0.000 65.109</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">609.240 0.000 516.669 6.703 0.000 97.653</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">PT1480.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T16:20:52.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-100.72975 -100.72975 -100.72764 -100.72764 -18.79290 -10.02181 -10.00935 -10.00933 -10.00280 -10.00279 -9.97761 -9.97749 -9.96042 -9.96041 -9.95792 -9.95791 -9.95603 -9.95602 -9.20870 -9.20869 -9.20685 -9.20683 -7.03466 -7.03466 -7.03294 -7.03293 -7.02071 -7.02071 -7.02014 -7.02014 -7.01890 -7.01890 -7.01805 -7.01804 -0.98500 -0.86839 -0.85099 -0.82156 -0.81410 -0.81146 -0.77590 -0.74568 -0.71635 -0.71119 -0.68219 -0.65336 -0.59764 -0.58622 -0.55685 -0.52603 -0.50524 -0.48746 -0.48053 -0.44900 -0.44116 -0.43046 -0.42675 -0.42551 -0.42217 -0.40370 -0.38922 -0.38073 -0.37915 -0.37551 -0.36221 -0.35793 -0.34635 -0.33560 -0.31308 -0.31159 -0.29915 -0.29465 -0.29365 -0.27414 -0.27088 -0.25795 -0.25738 -0.23994 -0.23258</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.15334 -0.10444 -0.07759 -0.05772 -0.05304 -0.04721 -0.02419 -0.02119 -0.01908 0.06626 0.08414 0.09393 0.10233 0.10757 0.12446 0.13290 0.13328 0.13830 0.16678 0.18457 0.19944 0.20534 0.21995 0.22353 0.22751 0.23302 0.24970 0.25597 0.25770 0.26905 0.27689 0.29432 0.30603 0.30943 0.30981 0.32015 0.32243 0.32823 0.34231 0.34783 0.34999 0.35704 0.35962 0.37161 0.37441 0.37779 0.39941 0.40696 0.41019 0.41209 0.43047 0.44598 0.44857 0.46045 0.47151 0.49285 0.49814 0.49925 0.51660 0.51740 0.54672 0.54866 0.55541 0.58763 0.59995 0.60197 0.61752 0.63395 0.63521 0.65135 0.66748 0.67014 0.67499 0.69417 0.70384 0.72287 0.73627 0.73811 0.75434 0.75716 0.78314 0.79394 0.82928 0.83880 0.87498 0.89328 0.90075 0.91759 0.94430 0.96341 0.97906 1.00327 1.00599 1.02946 1.07256 1.08214 1.12433 1.12837 1.14079 1.16949 1.17714 1.21930 1.24118 1.27767 1.35514 1.36405 1.67023 5.83699 5.84012 5.84993 5.85199 5.87236 5.87936 5.88149 5.88377 5.88436 5.88913 5.90465 6.01239 8.75505 8.81333 8.82320 8.87086 22.17951 22.39422 22.45813 22.51134 22.52149 22.57963 22.59647 22.64617 22.66201 22.66588 22.69698 22.75228 22.75849 41.51910 217.65279 217.71643 217.73262 217.78571</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl Cl Cl Cl O C C C C C C C C C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">0.000885 0.000884 -0.018177 -0.018176 -0.140874 0.475457 0.475458 0.193286 0.193285 -0.320235 -0.314558 -0.314558 -0.405256 -0.405256 -0.190722 -0.190723 -0.106089 -0.106089 0.310795 0.310795 0.284934 0.284934</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl Cl Cl O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.000885 0.000884 -0.018177 -0.018176 -0.140874 0.475457 0.475458 0.193286 0.193285 -0.320235 -0.314558 -0.314558 -0.094461 -0.094460 0.094211 0.094211 -0.106089 -0.106089</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">-4.40023886e-07 -4.81790676e-01 -4.87557974e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.19007561e+02 8.62207074e-06 2.13619080e+02 2.36534753e+00 2.53024107e-05 6.51091674e+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">-3.3226 -0.0028 -0.0025 -0.0021 2.6405 6.6347 25.7238 39.2954 115.8371</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">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="60">25.6846 39.2946 115.8370 121.3885 126.0106 151.1966 184.7092 187.1463 187.3629 194.1958 245.0696 267.5341 292.7766 356.1054 379.7211 392.9976 399.7749 407.8436 447.2199 523.1909 530.4028 553.9776 563.2139 566.2319 608.9036 661.2295 698.5409 753.5665 756.3763 806.8288 807.0474 831.3801 875.6887 876.3914 909.1642 932.3394 956.3750 1012.7940 1067.9803 1092.1288 1125.6583 1163.3212 1176.2129 1212.7445 1233.6653 1333.7847 1348.9880 1373.8069 1422.8736 1428.2509 1454.4343 1551.1235 1555.7448 1594.3255 1602.9000 1636.8729 3174.0677 3174.7496 3181.4989 3181.5430</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">27.6021 18.7112 15.3886 21.4119 10.9182 22.1776 5.8291 15.7407 6.1489 10.2416 7.0970 20.8528 13.9707 12.3675 12.8106 9.9141 7.6383 9.5391 5.6598 5.4796 5.7714 7.9120 3.4637 6.7871 8.1783 4.8356 8.7157 7.7967 11.6688 3.6212 8.6435 10.4586 1.4511 1.4591 1.3656 1.7115 8.5695 7.8974 2.4525 1.5350 3.2051 4.1265 3.7391 1.9612 1.7404 2.8364 11.3866 4.0029 3.2341 3.6269 8.8931 9.1459 9.7679 8.5385 8.7522 12.4606 1.0938 1.0940 1.0932 1.0932</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0107 0.0170 0.1217 0.1859 0.1021 0.2987 0.1172 0.3248 0.1272 0.2276 0.2511 0.8794 0.7056 0.9240 1.0883 0.9022 0.7192 0.9349 0.6670 0.8837 0.9566 1.4306 0.6474 1.2821 1.7865 1.2457 2.5057 2.6086 3.9333 1.3889 3.3169 4.2592 0.6556 0.6603 0.6651 0.8765 4.6181 4.7728 1.6481 1.0787 2.3928 3.2903 3.0479 1.6995 1.5606 2.9730 12.2085 4.4512 3.8577 4.3590 11.0839 12.9649 13.9292 12.7876 13.2490 19.6706 6.4929 6.4967 6.5194 6.5199</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.0156 0.2608 2.1413 0.0189 0.0164 0.8650 0.8741 0.3885 0.7337 0.2493 2.1467 0.1836 2.4045 0.7159 24.5534 0.3339 5.0123 5.9433 9.1273 1.0557 7.3653 4.6275 0.3941 8.6559 14.2204 10.6858 47.6016 0.0573 33.8168 22.4788 53.7424 18.6462 0.5787 34.8464 0.0119 24.5979 29.7667 0.1257 31.8528 9.5380 49.0152 154.3570 9.4773 0.0006 160.2038 16.3570 0.1596 0.4332 271.8481 31.7526 0.7979 5.1772 14.0659 139.9196 6.2068 131.3966 0.5847 4.7748 0.6152 1.0819</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.14 -0.10 0.55 -0.14 -0.10 -0.55 0.00 0.09 -0.18 0.00 0.09 0.18 0.00 -0.02 0.00 0.01 -0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.02 -0.06 0.00 -0.02 0.06 0.00 -0.02 0.00 0.04 -0.01 0.16 -0.04 -0.01 -0.16 -0.01 0.02 -0.11 0.01 0.02 0.11 0.03 0.03 0.09 -0.03 0.03 -0.09 0.01 0.05 -0.07 -0.01 0.05 0.07 -0.04 0.03 -0.17 0.04 0.03 0.17 0.04 0.03 0.18 -0.04 0.03 -0.18 0.03 -0.01 -0.08 0.03 0.01 -0.08 -0.02 -0.02 0.38 -0.02 0.02 0.38 0.00 0.00 -0.49 0.00 0.00 -0.17 0.00 0.00 -0.17 -0.01 0.00 -0.22 -0.01 0.00 -0.22 0.00 0.00 -0.34 0.00 -0.01 -0.06 0.00 0.01 -0.06 -0.01 0.00 -0.11 -0.01 0.00 -0.11 0.00 -0.01 0.08 0.00 0.01 0.08 -0.01 -0.01 0.09 -0.01 0.01 0.09 -0.01 0.00 -0.13 -0.01 0.00 -0.13 0.00 -0.02 0.21 0.00 0.02 0.21 0.05 -0.09 0.17 0.05 0.09 0.17 -0.02 -0.01 0.12 -0.02 0.01 0.12 -0.03 0.00 0.59 0.00 -0.01 -0.28 0.00 0.01 -0.28 -0.01 -0.01 -0.22 -0.01 0.01 -0.22 -0.01 0.00 0.03 0.00 -0.01 -0.20 0.00 0.01 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               <property>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="1.536868"
                        y3="3.159648"
                        z3="0.446724">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001090 0.000010167 0.000000294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000661 0.000009283 -0.000000050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000008358 -0.000014751 0.000001406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000009019 -0.000014185 -0.000000701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000460 0.000021045 -0.000001692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000006329 0.000010416 0.000001654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005549 0.000010997 -0.000001482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000016435 0.000005697 -0.000000178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000017086 0.000005447 0.000000634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000004647 0.000011632 0.000001583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000004890 0.000011007 -0.000001701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000008932 -0.000011338 -0.000002166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000009595 -0.000010752 0.000001857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000003365 -0.000000637 0.000000210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000003470 -0.000000498 -0.000000241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000001388 -0.000004670 -0.000000018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000001326 -0.000004635 0.000000031</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.537064"
                        y3="3.159533"
                        z3="-0.446698"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="5.25977"
                        y3="-0.798804"
                        z3="-0.131701"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-5.259714"
                        y3="-0.799133"
                        z3="0.131886"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.000101"
                        y3="-3.102828"
                        z3="0.000133"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.75338"
                        y3="0.435225"
                        z3="0.00963"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.753402"
                        y3="0.435177"
                        z3="-0.009496"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.187767"
                        y3="-0.935693"
                        z3="-0.048012"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.187702"
                        y3="-0.935767"
                        z3="0.048204"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.000062"
                        y3="-1.843604"
                        z3="0.000117"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.78768"
                        y3="1.392356"
                        z3="0.120475"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.787762"
                        y3="1.392237"
                        z3="-0.12038"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.521368"
                        y3="-1.353922"
                        z3="-0.085848"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.521276"
                        y3="-1.354079"
                        z3="0.086054"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.155273"
                        y3="1.008774"
                        z3="0.063585"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.155331"
                        y3="1.008571"
                        z3="-0.063472"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.506193"
                        y3="-0.34587"
                        z3="-0.056139"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.506166"
                        y3="-0.346091"
                        z3="0.056306"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.767899"
                        y3="-2.418189"
                        z3="-0.129282"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.76774"
                        y3="-2.41836"
                        z3="0.129532"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.929156"
                        y3="1.777388"
                        z3="0.133045"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.929263"
                        y3="1.777133"
                        z3="-0.132962"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.95049999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H4Cl4O/c14-5-1-7-11(9(16)3-5)12-8(13(7)18)2-6(15)4-10(12)17/h1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,16,17,18,8,9,11,12,6,7,10,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:22ClClClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s6;s7;s5s8s9;s1s6;s2s7;s8;s9;s11;s12;s3s13s15;s4s14s16;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
