<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297689</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-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="3.36153"
                        y3="-0.98099"
                        z3="0.55779"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.54236"
                        y3="-0.70697"
                        z3="-0.16026"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.67652"
                        y3="1.90042"
                        z3="0.02893"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.3867"
                        y3="-2.23314"
                        z3="0.42718"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.86522"
                        y3="1.93937"
                        z3="0.21694"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.59335"
                        y3="-0.16411"
                        z3="0.12928"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.50795"
                        y3="1.23684"
                        z3="-0.0069"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.64727"
                        y3="-0.91392"
                        z3="0.31444"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.86869"
                        y3="-0.77315"
                        z3="0.08032"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.65963"
                        y3="2.04082"
                        z3="-0.19029"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.84197"
                        y3="-0.24619"
                        z3="0.35033"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.98658"
                        y3="0.0232"
                        z3="-0.09921"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.89734"
                        y3="1.42855"
                        z3="-0.23573"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.9313"
                        y3="1.19391"
                        z3="0.21111"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.4479"
                        y3="-3.2101"
                        z3="0.61951"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.94992"
                        y3="-1.85949"
                        z3="0.18474"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.53991"
                        y3="3.12096"
                        z3="-0.2908"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.80795"
                        y3="2.01743"
                        z3="-0.37596"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.86137"
                        y3="-4.13989"
                        z3="0.66348"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.96451"
                        y3="-3.0292"
                        z3="1.56662"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.12189"
                        y3="-3.21444"
                        z3="-0.24212"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
               </bondArray>
               <formula concise="C10H6Cl2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">239.01119999999986</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/C10H6Cl2O3/c1-14-9-6-4-5(11)2-3-7(6)15-10(13)8(9)12/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,10,9,12,6,7,11,8,14,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21ClClOOO1C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s6;s4s6;s6;s7;s1s8;s2s9;s10s12;s3s5s11;s4;s9;s10;s13;s15;s15;s15;/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-13903.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=000297689.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000297689</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 3 3 4 4 5 6 6 6 7 8 9 9 10 10 11 12 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">11 12 7 14 8 15 14 7 8 9 10 11 12 16 13 17 14 13 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.7006 1.7197 1.3582 1.4515 1.3494 1.4552 1.195 1.4101 1.4614 1.4141 1.4165 1.3691 1.3842 1.0944 1.3816 1.0914 1.4496 1.4148 1.0935 1.1002 1.0939 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">7 8 7 7 8 3 3 6 4 4 6 6 6 12 7 7 13 1 1 8 2 2 9 10 10 12 3 3 5 4 4 4 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">14 15 8 9 9 6 10 10 6 11 11 12 16 16 13 17 17 8 14 14 9 13 13 12 18 18 5 11 11 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">121.2935 121.773 118.0709 118.6294 123.2998 122.3892 115.7972 121.8136 110.3807 130.0236 119.5957 119.0152 119.4162 121.5686 118.7575 118.9781 122.2644 124.9028 112.7004 122.3968 119.4033 118.3855 122.2112 119.5731 120.7705 119.6563 111.8759 116.2539 131.8702 100.5957 110.3533 110.3565 110.9113 110.8902 113.0568</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">14 14 7 7 15 15 8 8 8 8 8 9 9 7 7 9 9 7 7 8 8 3 3 6 6 4 4 6 6 6 6 16 16 7 7 17 17 1 1 8 8 2 2 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">7 7 14 14 8 8 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">6 10 5 11 6 11 19 20 21 3 10 3 10 4 11 4 11 12 16 12 16 13 17 13 17 1 14 1 14 2 13 2 13 12 18 12 18 3 5 3 5 10 18 10 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">0.0155 -179.9882 -179.9838 0.013 179.9767 -0.0385 -179.9725 62.8538 -62.8216 -0.0243 179.9796 179.9799 -0.0161 179.9903 0.0037 -0.0142 179.9992 0.0103 -179.9924 -179.9852 0.0121 -179.985 0.0176 0.0113 -179.9861 0.0378 -179.9581 -179.9786 0.0254 179.9995 -0.0002 0.0023 -179.9974 -0.0008 -179.998 179.9965 -0.0007 179.97 -0.0341 -0.0336 179.9623 179.9955 -0.0072 -0.0047 179.9925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 6105 NPrTT= 30712 LenC2= 5409 LenP2D= 17983.</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= 178 RedAO= T EigKep= 5.03D-04 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 7 out of a maximum of 112</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="57">0.00960 0.01376 0.01655 0.01793 0.01928 0.01970 0.01999 0.02033 0.02039 0.02104 0.02106 0.02146 0.02173 0.02210 0.02340 0.04810 0.09736 0.10777 0.14853 0.15622 0.16000 0.16002 0.16030 0.16221 0.17078 0.21627 0.22601 0.24100 0.24746 0.24973 0.25000 0.25000 0.25666 0.26217 0.26645 0.30697 0.33671 0.34293 0.34369 0.34388 0.34440 0.34598 0.34663 0.35993 0.37639 0.38883 0.39773 0.40718 0.42762 0.43801 0.45028 0.47111 0.47723 0.51383 0.54014 0.81561 1.02273</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.53454121D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00189562 0.00000391 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000454 0.00000260 0.00000260</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="102">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="102">3.43124 3.43944 2.63715 2.74006 2.59724 2.79742 2.34462 2.68285 2.77758 2.68687 2.66740 2.62804 2.64356 2.06235 2.65740 2.06558 2.77454 2.67449 2.06589 2.07841 2.08002 2.08033 2.12416 2.19433 2.07641 2.07564 2.13113 2.12479 2.03927 2.11912 1.94222 2.27428 2.06669 2.07650 2.08303 2.12366 2.08486 2.07877 2.11955 2.16221 1.96282 2.15816 2.07769 2.07199 2.13350 2.07674 2.10456 2.10188 2.04177 2.01615 2.22522 1.80237 1.93612 1.93565 1.92957 1.92922 1.92774 -0.00040 -3.14150 -3.13406 -0.00248 3.13652 -0.00591 -3.13964 1.07615 -1.07288 0.00133 -3.14077 -3.14124 -0.00017 -3.14151 0.00081 0.00110 -3.13977 -0.00008 3.14140 3.14049 -0.00121 3.14122 -0.00063 0.00012 3.14146 -0.00341 3.13850 3.13730 -0.00398 -3.14073 0.00038 0.00097 -3.14109 0.00018 3.14151 -3.14116 0.00018 -3.13654 -0.00619 0.00477 3.13511 3.14068 -0.00065 -0.00043 3.14142</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="102">0.00023 0.00018 0.00006 0.00038 0.00075 0.00029 0.00086 0.00004 -0.00004 0.00000 0.00008 0.00069 0.00025 0.00002 0.00004 0.00002 0.00055 0.00023 0.00006 0.00000 0.00006 0.00005 0.00004 0.00087 0.00013 0.00007 -0.00020 0.00003 0.00009 -0.00012 -0.00026 0.00018 0.00008 0.00016 -0.00006 -0.00010 0.00008 -0.00008 0.00000 0.00032 -0.00002 -0.00030 0.00019 0.00012 -0.00031 0.00012 -0.00003 -0.00009 0.00038 0.00001 -0.00039 0.00003 0.00002 0.00008 -0.00004 -0.00004 -0.00005 -0.00006 -0.00008 -0.00031 0.00019 -0.00005 -0.00002 0.00000 0.00002 0.00001 -0.00005 -0.00004 -0.00002 0.00000 0.00006 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 0.00000 0.00006 0.00008 0.00009 0.00011 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00020 0.00037 -0.00022 0.00035 0.00001 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="102">0.00108 0.00047 -0.00097 0.00302 0.00133 -0.00022 0.00063 0.00036 -0.00099 -0.00010 0.00040 0.00106 0.00021 0.00008 -0.00031 0.00008 0.00017 0.00053 0.00018 -0.00003 0.00026 0.00019 -0.00024 0.00239 -0.00032 0.00062 -0.00030 0.00051 0.00064 -0.00114 0.00009 -0.00119 0.00109 0.00054 -0.00046 -0.00007 0.00051 -0.00030 -0.00021 0.00044 0.00035 -0.00079 0.00085 0.00034 -0.00118 0.00066 -0.00019 -0.00048 0.00026 -0.00025 0.00000 0.00009 0.00034 0.00057 -0.00011 -0.00003 -0.00079 -0.00081 -0.00113 -0.00631 0.00326 0.00034 0.00115 -0.00076 -0.00085 -0.00048 -0.00124 -0.00090 -0.00035 -0.00001 0.00129 0.00058 0.00037 -0.00034 -0.00017 -0.00021 0.00075 0.00070 0.00052 0.00031 0.00020 -0.00001 0.00111 0.00127 0.00197 0.00213 0.00000 0.00017 0.00005 0.00022 -0.00019 -0.00008 0.00002 0.00013 -0.00384 0.00691 -0.00399 0.00677 0.00018 0.00006 0.00001 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="102">-0.00023 0.00005 0.00061 -0.00093 -0.00001 0.00053 0.00019 -0.00016 0.00055 0.00008 -0.00010 0.00007 0.00023 -0.00002 0.00025 -0.00001 0.00084 0.00008 0.00000 0.00002 0.00003 0.00001 0.00021 -0.00006 0.00029 -0.00019 -0.00010 -0.00027 -0.00004 0.00031 -0.00005 0.00030 -0.00025 0.00010 0.00012 -0.00022 -0.00012 -0.00007 0.00019 -0.00003 0.00016 -0.00013 -0.00002 0.00010 -0.00008 -0.00002 0.00005 -0.00003 0.00072 0.00015 -0.00086 0.00010 -0.00020 -0.00006 -0.00006 -0.00007 0.00027 -0.00021 -0.00032 0.00005 0.00029 -0.00054 -0.00143 0.00047 0.00057 0.00041 -0.00017 -0.00005 -0.00019 -0.00007 -0.00033 0.00044 -0.00031 0.00046 0.00007 0.00001 0.00005 -0.00001 0.00017 0.00009 0.00006 -0.00002 -0.00023 0.00058 -0.00117 -0.00036 -0.00005 -0.00006 0.00002 0.00000 -0.00004 -0.00004 0.00004 0.00004 0.00073 0.00101 0.00000 0.00028 0.00003 0.00003 0.00005 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="102">0.00085 0.00051 -0.00036 0.00209 0.00132 0.00031 0.00081 0.00020 -0.00043 -0.00002 0.00030 0.00114 0.00044 0.00005 -0.00006 0.00007 0.00101 0.00062 0.00018 -0.00001 0.00028 0.00020 -0.00003 0.00232 -0.00003 0.00043 -0.00040 0.00023 0.00060 -0.00083 0.00005 -0.00089 0.00085 0.00064 -0.00034 -0.00030 0.00039 -0.00037 -0.00002 0.00042 0.00051 -0.00093 0.00083 0.00044 -0.00126 0.00064 -0.00013 -0.00050 0.00099 -0.00009 -0.00085 0.00020 0.00013 0.00051 -0.00016 -0.00011 -0.00052 -0.00102 -0.00145 -0.00627 0.00356 -0.00020 -0.00028 -0.00029 -0.00028 -0.00007 -0.00140 -0.00095 -0.00053 -0.00008 0.00096 0.00102 0.00006 0.00013 -0.00010 -0.00020 0.00080 0.00069 0.00068 0.00040 0.00025 -0.00003 0.00087 0.00185 0.00080 0.00177 -0.00004 0.00011 0.00006 0.00022 -0.00024 -0.00012 0.00005 0.00017 -0.00311 0.00792 -0.00399 0.00704 0.00021 0.00009 0.00006 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="102">3.43209 3.43995 2.63679 2.74215 2.59856 2.79773 2.34544 2.68306 2.77715 2.68685 2.66770 2.62918 2.64399 2.06240 2.65734 2.06565 2.77555 2.67510 2.06607 2.07840 2.08030 2.08053 2.12413 2.19665 2.07639 2.07607 2.13073 2.12502 2.03987 2.11829 1.94227 2.27339 2.06753 2.07714 2.08268 2.12336 2.08525 2.07839 2.11954 2.16262 1.96333 2.15723 2.07852 2.07243 2.13224 2.07738 2.10443 2.10137 2.04276 2.01606 2.22437 1.80257 1.93625 1.93616 1.92941 1.92911 1.92721 -0.00142 3.14023 -3.14032 0.00108 3.13632 -0.00618 -3.13994 1.07587 -1.07295 -0.00007 3.14146 3.14141 -0.00025 -3.14055 0.00183 0.00116 -3.13964 -0.00018 3.14120 3.14129 -0.00052 -3.14128 -0.00023 0.00037 3.14142 -0.00253 3.14036 3.13809 -0.00220 -3.14077 0.00049 0.00104 -3.14088 -0.00006 3.14139 -3.14110 0.00035 -3.13965 0.00173 0.00077 -3.14103 3.14090 -0.00056 -0.00037 3.14136</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">0.000870 0.000215 0.006809 0.001894</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">-9.833439e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 2 3 3 4 4 5 6 6 6 7 8 9 9 10 10 11 12 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">11 12 7 14 8 15 14 7 8 9 10 11 12 16 13 17 14 13 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.8157 1.8201 1.3955 1.45 1.3744 1.4803 1.2407 1.4197 1.4698 1.4218 1.4115 1.3907 1.3989 1.0913 1.4062 1.0931 1.4682 1.4153 1.0932 1.0998 1.1007 1.1009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0007|-DE/DX =    0.0003|-DE/DX =    0.0009|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0007|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">7 8 7 7 8 3 3 6 4 4 6 6 6 12 7 7 13 1 1 8 2 2 9 10 10 12 3 3 5 4 4 4 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">14 15 8 9 9 6 10 10 6 11 11 12 16 16 13 17 17 8 14 14 9 13 13 12 18 18 5 11 11 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">121.7055 125.7256 118.9697 118.9255 122.1048 121.7417 116.8415 121.4169 111.281 130.3066 118.4124 118.9745 119.3486 121.6769 119.4539 119.1046 121.4415 123.8854 112.4612 123.6534 119.0429 118.7166 122.2405 118.9887 120.5826 120.4287 116.9846 115.5168 127.4957 103.2683 110.9315 110.9043 110.5561 110.5361 110.4511</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0009|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">14 14 7 7 15 15 8 8 8 8 8 9 9 7 7 9 9 7 7 8 8 3 3 6 6 4 4 6 6 6 6 16 16 7 7 17 17 1 1 8 8 2 2 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">7 7 14 14 8 8 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">6 10 5 11 6 11 19 20 21 3 10 3 10 4 11 4 11 12 16 12 16 13 17 13 17 1 14 1 14 2 13 2 13 12 18 12 18 3 5 3 5 10 18 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">-0.0228 180.0054 -179.5683 -0.142 179.7096 -0.3384 -179.8884 61.6587 -61.4717 0.0764 180.0469 180.02 -0.0095 -179.9953 0.0463 0.0631 -179.8954 -0.0047 179.989 179.937 -0.0693 -180.0214 -0.036 0.0067 179.9921 -0.1953 179.823 179.754 -0.2278 -179.9506 0.022 0.0558 -179.9715 0.0101 179.9952 -179.975 0.0101 -179.7105 -0.3548 0.2731 -180.3712 179.9479 -0.0372 -0.0249</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =    0.0003|-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="3.361526"
                                 y3="-0.98099"
                                 z3="0.557787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.542364"
                                 y3="-0.70697"
                                 z3="-0.160264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.676524"
                                 y3="1.900417"
                                 z3="0.028934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.386697"
                                 y3="-2.233144"
                                 z3="0.427176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.865224"
                                 y3="1.939365"
                                 z3="0.216944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.593353"
                                 y3="-0.164105"
                                 z3="0.129281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.507953"
                                 y3="1.236841"
                                 z3="-0.006904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.64727"
                                 y3="-0.91392"
                                 z3="0.314443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.868693"
                                 y3="-0.773145"
                                 z3="0.080319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.659632"
                                 y3="2.04082"
                                 z3="-0.190288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.841969"
                                 y3="-0.246193"
                                 z3="0.350334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.986577"
                                 y3="0.0232"
                                 z3="-0.099209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.897335"
                                 y3="1.428553"
                                 z3="-0.235732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.931298"
                                 y3="1.193911"
                                 z3="0.211109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.447904"
                                 y3="-3.210104"
                                 z3="0.619509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.949918"
                                 y3="-1.859488"
                                 z3="0.184739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.53991"
                                 y3="3.12096"
                                 z3="-0.2908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.807949"
                                 y3="2.017428"
                                 z3="-0.375955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.861374"
                                 y3="-4.139891"
                                 z3="0.663475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.964513"
                                 y3="-3.029204"
                                 z3="1.566623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.121885"
                                 y3="-3.214443"
                                 z3="-0.242122">
                              <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 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                        </bondArray>
                        <formula concise="C10H6Cl2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">239.01119999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H6Cl2O3/c1-14-9-6-4-5(11)2-3-7(6)15-10(13)8(9)12/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,10,9,12,6,7,11,8,14,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21ClClOOO1C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s6;s4s6;s6;s7;s1s8;s2s9;s10s12;s3s5s11;s4;s9;s10;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9116914 0.2960404 0.2238069</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            delimiter="|"
                            dictRef="x:label"
                            size="178">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="178">0.74382 1.22403 0.97462 1.00910 1.09295 0.92365 1.78615 1.80046 1.80248 0.22806 0.22658 0.22742 0.72008 0.90426 0.91949 0.57441 0.83706 0.94838 0.74381 1.22405 0.97434 1.00988 1.08759 0.92525 1.78666 1.79997 1.80243 0.22801 0.22707 0.22756 0.72572 0.89346 0.91718 0.59223 0.87216 0.96240 1.13236 0.85923 0.95440 0.89480 0.99851 1.20813 1.23459 0.11988 0.38067 0.45007 1.13226 0.85940 0.94351 0.88512 1.18066 0.99548 1.28406 0.36587 0.15801 0.45603 1.13246 0.85917 0.97834 0.83092 1.17651 1.20149 1.03187 0.26919 0.31054 0.35074 1.17422 0.81383 0.74881 0.44512 0.91034 0.90728 0.83858 -0.09738 -0.17502 0.23990 1.17434 0.81380 0.77271 0.31976 0.82660 0.92475 0.81969 -0.02288 0.00299 0.18381 1.17438 0.81381 0.77792 0.20769 0.96246 0.79465 0.80140 -0.14138 -0.04429 0.16609 1.17431 0.81398 0.74790 0.54864 0.89967 0.96209 0.77604 -0.02006 0.18168 0.20787 1.17432 0.81407 0.75236 0.52925 0.90886 0.95030 0.78097 0.01324 0.16899 0.23186 1.17412 0.81402 0.72723 0.67778 0.84750 0.89091 0.94071 -0.03889 0.17417 0.30471 1.17433 0.81397 0.74843 0.63147 0.83157 0.92841 0.84976 -0.03933 -0.00244 0.25198 1.17437 0.81405 0.75472 0.52695 0.95216 0.90565 0.76422 0.10955 -0.03659 0.21877 1.17448 0.81383 0.79890 0.16088 0.80430 0.90720 0.79170 0.09669 0.13598 0.14708 1.17434 0.81423 0.75304 0.69030 0.84523 0.81676 0.98172 0.12776 0.13349 0.18596 0.50675 0.20118 0.50973 0.21493 0.51140 0.22757 0.51394 0.24573 0.51345 0.23816 0.51344 0.23817</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.6053 -3.9585 0.2630</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2797</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.2137 -91.0565 -99.0525</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.1799 0.6569 -3.1049</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.1062 9.0511 1.0551 -18.1799 0.6569 -3.1049</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.0442 -5.4728 -44.9753 3.8530 -3.6258 -19.1314 27.3969 9.8769 -11.8488 -1.8369</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4137.4367 -1309.5918 -169.5909 -48.6506 -169.4445 -25.3261 49.9528 -168.9568 84.2275 -884.9800 -698.4088 -268.7253 8.5141 -43.3386 34.4014</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="3.475877"
                                 y3="-0.97256"
                                 z3="0.577936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.635884"
                                 y3="-0.783312"
                                 z3="-0.156775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.694709"
                                 y3="1.966517"
                                 z3="0.020153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.403323"
                                 y3="-2.232108"
                                 z3="0.430424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.98197"
                                 y3="1.964111"
                                 z3="0.227203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.591703"
                                 y3="-0.126744"
                                 z3="0.125257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.522214"
                                 y3="1.284343"
                                 z3="-0.014627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.65294"
                                 y3="-0.885664"
                                 z3="0.313167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8637"
                                 y3="-0.760466"
                                 z3="0.080262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.684856"
                                 y3="2.06384"
                                 z3="-0.196463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.855049"
                                 y3="-0.18724"
                                 z3="0.347559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.006543"
                                 y3="0.025836"
                                 z3="-0.100255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.940695"
                                 y3="1.43262"
                                 z3="-0.240373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.95364"
                                 y3="1.270375"
                                 z3="0.201574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.423982"
                                 y3="-3.286866"
                                 z3="0.623077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.925118"
                                 y3="-1.844855"
                                 z3="0.186879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.587528"
                                 y3="3.147627"
                                 z3="-0.299942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.853057"
                                 y3="2.01841"
                                 z3="-0.380303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.827845"
                                 y3="-4.210138"
                                 z3="0.666157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.971964"
                                 y3="-3.136307"
                                 z3="1.565724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.1225"
                                 y3="-3.317522"
                                 z3="-0.227234">
                              <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 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                        </bondArray>
                        <formula concise="C10H6Cl2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">239.01119999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H6Cl2O3/c1-14-9-6-4-5(11)2-3-7(6)15-10(13)8(9)12/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,10,9,12,6,7,11,8,14,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21ClClOOO1C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s6;s4s6;s6;s7;s1s8;s2s9;s10s12;s3s5s11;s4;s9;s10;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 8.147164 0.000000 4.084628 6.000673 0.000000 3.323975 5.276118 4.228674 0.000000 2.998499 8.107248 2.296614 4.929399 0.000000 4.179178 4.106826 2.459196 2.348566 4.141643 0.000000 4.629198 4.606265 1.395519 3.663348 3.577691 1.419705 0.000000 2.836657 5.310648 2.867497 1.374398 3.681438 1.469832 2.489451 0.000000 5.366911 2.782394 3.739719 2.725387 5.561063 1.421831 2.447413 2.530493 0.000000 6.037597 4.100781 2.391386 4.817536 4.687078 2.469240 1.411530 3.797972 2.843460 0.000000 1.815732 6.537727 2.468249 2.509156 2.431614 2.457575 2.819240 1.390699 3.772152 4.230160 0.000000 6.593823 1.820073 4.180909 4.123969 6.302890 2.430142 2.786227 3.793886 1.398909 2.430961 4.886821 0.000000 6.901226 2.791238 3.683623 5.006262 5.964819 2.843073 2.433515 4.312200 2.464214 1.406235 5.095957 1.415278 0.000000 2.736715 6.911431 1.449978 3.837088 1.240721 2.904572 2.485316 2.520472 4.325634 3.745221 1.468221 5.122831 4.916926 0.000000 3.093271 6.602872 5.337920 1.480329 5.491521 3.781161 5.009022 2.540929 4.181650 6.242321 3.141562 5.579135 6.486101 4.607239 0.000000 5.484940 2.931420 4.627942 2.372955 6.212033 2.175706 3.435203 2.753613 1.091347 3.934789 4.130759 2.179772 3.457713 4.974901 3.672348 0.000000 6.586704 4.976469 2.589611 5.782601 4.749621 3.448763 2.165208 4.654357 3.936243 1.093058 4.836521 3.434975 2.185374 4.039241 7.164067 5.027508 0.000000 7.973543 2.917607 4.565657 6.069675 6.862186 3.936205 3.430318 5.405419 3.448451 2.176454 6.162560 2.182972 1.093222 5.883525 7.549825 4.354705 2.532629 0.000000 4.183511 6.501745 6.211772 2.036759 6.553952 4.356810 5.698723 3.347733 4.414512 6.813264 4.164176 5.764841 6.845758 5.614203 1.099848 3.661021 7.804106 7.861344 0.000000 2.814121 7.222690 5.482607 2.137081 5.368986 4.207708 5.316068 2.893806 4.750109 6.596906 3.192897 6.128635 6.947755 4.613034 1.100698 4.330856 7.459123 8.018042 1.808685 0.000000 2.824673 7.218236 5.479129 2.136868 5.370368 4.203833 5.311956 2.892330 4.745827 6.592114 3.193835 6.123826 6.942620 4.610986 1.100862 4.327060 7.454377 8.012670 1.808602 1.808369 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8752283 0.2836049 0.2144976</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= 170 170 170 170 170 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 6105 NPrTT= 30712 LenC2= 5389 LenP2D= 17836.</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= 178 RedAO= T EigKep= 5.58D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 171 171 171 171 171 MxSgAt= 21 MxSgA2= 21.</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">-1529.23091053284</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.12728525675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.103625276087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.37496596900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.247680712253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.38402596597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009059996967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.47522026175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091194295784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.48342741224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008207150488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.48429701170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000869599456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.48453720658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000240194880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.48456080340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023596827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.48456202907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001225663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.48459230476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030275693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.48459254235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000237589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.48459233829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000204055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.48459269995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000361653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.48459271926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.48459272088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.48459272097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.48459272098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.48459272096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-1529.48459272</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.525230875214e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.933005320197e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.716875317840e+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=129889706.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115780 IEndB=      115780 NGot=   402653184 MDV=   275631059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275631059 LenY=   275598934</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.31579403e-01 -1.55738473e+00 1.03466366e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055870005 -0.021025971 0.007052066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043543805 -0.020548811 -0.001660744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005374037 0.002552859 0.000184055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003794192 -0.007566796 0.000440879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.074046047 0.033324138 0.003084305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003200401 0.004487355 -0.000151643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020132217 0.003717413 -0.002158086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024558074 0.011128032 -0.003270553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008384824 -0.009771071 0.001756332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012836732 0.002515376 0.000844586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024651695 0.022792882 -0.004487626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022253871 0.017657556 0.000130039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013079909 -0.001028289 -0.001053139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056916880 -0.013112999 -0.003686068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010043663 -0.018020679 0.000937872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000054853 0.001760713 -0.000205437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000459927 0.000891083 -0.000037189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000511084 0.000017503 -0.000048398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005953653 -0.004606938 0.001016435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004336323 -0.002436178 0.001996427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004570552 -0.002727180 -0.000684113</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074046047</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017939855</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">-1529.50576869491</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50587833779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109642885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50587287936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005458436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50587993073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007051375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50588006175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50588018551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50588019480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50588019517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50588019525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50588019528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1529.50588020</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.524171650450e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.884200610712e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.693131180571e+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=129889706.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115780 IEndB=      115780 NGot=   402653184 MDV=   275631059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275631059 LenY=   275598934</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=  15931 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="178">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-100.729473 -100.718252 -18.842509 -18.839200 -18.770408 -10.052004 -10.031731 -10.006078 -9.996462 -9.988261 -9.979815 -9.964146 -9.948213 -9.945752 -9.942868 -9.208366 -9.197250 -7.034823 -7.023148 -7.020053 -7.019606 -7.009195 -7.008864 -1.034522 -1.018814 -0.964512 -0.835959 -0.821453 -0.789466 -0.760845 -0.706983 -0.699108 -0.687342 -0.608577 -0.601981 -0.580609 -0.541703 -0.510649 -0.491197 -0.463536 -0.452976 -0.444079 -0.429451 -0.427669 -0.425603 -0.402571 -0.389378 -0.379048 -0.369916 -0.365012 -0.364727 -0.338482 -0.329666 -0.327275 -0.312944 -0.285646 -0.285553 -0.283035 -0.269533 -0.246776 -0.236058 -0.223167 -0.113198 -0.066686 -0.057282 -0.053727 -0.027546 0.006950 0.013603 0.048570 0.075138 0.089179 0.104986 0.117471 0.130213 0.139195 0.147350 0.153412 0.157316 0.177696 0.185527 0.197750 0.199854 0.220184 0.230208 0.230973 0.233007 0.254118 0.260533 0.267343 0.286518 0.299881 0.304616 0.320056 0.324029 0.329879 0.337524 0.344118 0.345383 0.369376 0.372765 0.379528 0.389081 0.397243 0.397658 0.402982 0.427424 0.448801 0.459737 0.485258 0.493052 0.493423 0.500749 0.518315 0.560215 0.588451 0.594721 0.619275 0.625352 0.659266 0.671206 0.676922 0.677910 0.708726 0.735707 0.755123 0.772778 0.776450 0.788044 0.820266 0.828151 0.836223 0.851153 0.853999 0.920109 0.923922 0.942176 0.953553 0.975974 1.007041 1.031543 1.049414 1.059811 1.081161 1.101371 1.124887 1.145733 1.183547 1.189084 1.284687 1.317639 1.421424 1.646877 1.697400 1.758850 5.859832 5.861805 5.886810 5.893774 5.896094 5.938988 8.789002 8.841129 22.199289 22.418863 22.476934 22.492993 22.518012 22.559820 22.622974 22.662334 22.686120 22.748282 41.493204 41.501222 41.552706 217.690324 217.749410</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="178">137.016832 137.016878 29.116135 29.114553 29.116552 15.956585 15.956043 15.954370 15.954949 15.956158 15.958279 15.952197 15.954952 15.953562 15.954200 21.398292 21.398123 20.478505 20.478933 20.498101 20.498091 20.497684 20.497690 2.492133 2.573405 2.728101 1.822968 2.397439 2.407355 2.031114 1.870014 2.207843 1.820698 1.758792 2.060572 1.650301 1.483185 1.765864 1.828673 1.526024 1.253429 1.639564 1.374871 1.347616 1.783631 1.560077 2.394009 1.239383 1.894841 1.880455 1.448336 1.697099 2.184194 2.244226 2.145385 2.211683 2.400990 2.423287 1.475260 2.499204 1.905559 1.980581 1.854104 1.738319 1.794964 2.816575 2.686902 2.202184 2.069377 2.583535 1.473576 2.048127 2.018876 1.668534 1.530292 1.906509 1.491309 1.166514 1.809645 1.295914 1.338814 1.217526 2.049581 1.619383 1.534018 1.545274 1.203567 1.680796 1.656195 1.298428 1.939274 1.338128 2.142066 2.220328 1.863140 1.779034 1.463208 1.516914 1.363639 2.463394 2.153057 2.350728 1.503915 1.509128 2.262042 1.897448 1.966621 2.346883 1.635407 3.137685 2.160171 1.863726 2.265997 2.885558 2.738110 2.288542 3.155344 2.338839 3.092685 3.102097 2.670593 3.212931 2.574205 2.907524 2.772423 2.743834 2.757233 2.814219 2.651202 2.631328 2.843193 2.669857 2.721346 2.740732 2.698968 2.934176 2.955607 2.868488 2.886227 3.058631 2.536411 2.967695 2.779384 3.236355 3.014412 3.215200 2.944554 3.413320 3.292183 3.085060 3.006466 3.023866 5.194601 5.395885 5.418380 16.517108 16.516134 16.577003 16.515267 16.579939 16.508121 34.859802 34.889644 57.408997 57.406120 57.392751 57.395103 57.408210 57.402382 57.402670 57.399335 57.391738 57.383111 105.845201 105.844778 105.839971 561.919139 561.990077</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.524171650450D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1037.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-21T12:47:54.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl Cl O O O C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.056984 0.000233 -0.232639 -0.260391 -0.141227 0.194325 0.184432 0.487257 -0.292128 -0.324233 -0.512255 -0.188179 -0.183861 0.168954 -0.522828 0.292078 0.275342 0.261030 0.240327 0.248395 0.248384</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-10.05200 -10.03173 -10.00608 -9.99646 -9.98826 -9.97982 -9.96415 -9.94821 -9.94575 -9.94287 -9.20837 -9.19725 -7.03482 -7.02315 -7.02005 -7.01961 -7.00919 -7.00886 -1.03452 -1.01881 -0.96451 -0.83596 -0.82145 -0.78947 -0.76085 -0.70698 -0.69911 -0.68734 -0.60858 -0.60198 -0.58061 -0.54170 -0.51065 -0.49120 -0.46354 -0.45298 -0.44408 -0.42945 -0.42767 -0.42560 -0.40257 -0.38938 -0.37905 -0.36992 -0.36501 -0.36473 -0.33848 -0.32967 -0.32728 -0.31294 -0.28565 -0.28555 -0.28304 -0.26953 -0.24678 -0.23606 -0.22317</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.11320 -0.06669 -0.05728 -0.05373 -0.02755 0.00695 0.01360 0.04857 0.07514 0.08918 0.10499 0.11747 0.13021 0.13919 0.14735 0.15341 0.15732 0.17770 0.18553 0.19775 0.19985 0.22018 0.23021 0.23097 0.23301 0.25412 0.26053 0.26734 0.28652 0.29988 0.30462 0.32006 0.32403 0.32988 0.33752 0.34412 0.34538 0.36938 0.37276 0.37953 0.38908 0.39724 0.39766 0.40298 0.42742 0.44880 0.45974 0.48526 0.49305 0.49342 0.50075 0.51831 0.56021 0.58845 0.59472 0.61927 0.62535 0.65927 0.67121 0.67692 0.67791 0.70873 0.73571 0.75512 0.77278 0.77645 0.78804 0.82027 0.82815 0.83622 0.85115 0.85400 0.92011 0.92392 0.94218 0.95355 0.97597 1.00704 1.03154 1.04941 1.05981 1.08116 1.10137 1.12489 1.14573 1.18355 1.18908 1.28469 1.31764 1.42142 1.64688 1.69740 1.75885 5.85983 5.86180 5.88681 5.89377 5.89609 5.93899 8.78900 8.84113 22.19929 22.41886 22.47693 22.49299 22.51801 22.55982 22.62297 22.66233 22.68612 22.74828 41.49320 41.50122 41.55271 217.69032 217.74941</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="178">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="178">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="178">-100.72947 -100.71825 -18.84251 -18.83920 -18.77041 -10.05200 -10.03173 -10.00608 -9.99646 -9.98826 -9.97982 -9.96415 -9.94821 -9.94575 -9.94287 -9.20837 -9.19725 -7.03482 -7.02315 -7.02005 -7.01961 -7.00919 -7.00886 -1.03452 -1.01881 -0.96451 -0.83596 -0.82145 -0.78947 -0.76085 -0.70698 -0.69911 -0.68734 -0.60858 -0.60198 -0.58061 -0.54170 -0.51065 -0.49120 -0.46354 -0.45298 -0.44408 -0.42945 -0.42767 -0.42560 -0.40257 -0.38938 -0.37905 -0.36992 -0.36501 -0.36473 -0.33848 -0.32967 -0.32728 -0.31294 -0.28565 -0.28555 -0.28304 -0.26953 -0.24678 -0.23606 -0.22317 -0.11320 -0.06669 -0.05728 -0.05373 -0.02755 0.00695 0.01360 0.04857 0.07514 0.08918 0.10499 0.11747 0.13021 0.13919 0.14735 0.15341 0.15732 0.17770 0.18553 0.19775 0.19985 0.22018 0.23021 0.23097 0.23301 0.25412 0.26053 0.26734 0.28652 0.29988 0.30462 0.32006 0.32403 0.32988 0.33752 0.34412 0.34538 0.36938 0.37276 0.37953 0.38908 0.39724 0.39766 0.40298 0.42742 0.44880 0.45974 0.48526 0.49305 0.49342 0.50075 0.51831 0.56021 0.58845 0.59472 0.61927 0.62535 0.65927 0.67121 0.67692 0.67791 0.70873 0.73571 0.75512 0.77278 0.77645 0.78804 0.82027 0.82815 0.83622 0.85115 0.85400 0.92011 0.92392 0.94218 0.95355 0.97597 1.00704 1.03154 1.04941 1.05981 1.08116 1.10137 1.12489 1.14573 1.18355 1.18908 1.28469 1.31764 1.42142 1.64688 1.69740 1.75885 5.85983 5.86180 5.88681 5.89377 5.89609 5.93899 8.78900 8.84113 22.19929 22.41886 22.47693 22.49299 22.51801 22.55982 22.62297 22.66233 22.68612 22.74828 41.49320 41.50122 41.55271 217.69032 217.74941</array>
                        <matrix cols="178"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="178">0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00006 -0.00141 0.00000 0.00000 -0.00016 0.00000 0.00000 0.00081 0.00070 0.00143 0.00425 0.02462 0.00973 0.01472 0.01059 0.00672 -0.00911 0.00847 0.00174 -0.00005 0.00159 -0.00081 0.00783 0.00034 -0.00002 0.00251 -0.00010 0.00123 -0.00661 -0.00435 -0.00102 0.00000 0.00134 0.00111 0.00003 0.00000 0.00080 -0.00006 -0.00001 0.00009 0.00039 -0.00031 0.00000 0.00085 0.00000 0.00000 -0.00002 0.00005 0.00008 -0.00990 0.00288 -0.00232 0.00009 -0.00255 0.00070 0.00001 -0.00102 -0.00130 -0.00028 -0.00074 -0.00348 0.00007 -0.00022 -0.00447 0.00017 -0.00001 -0.00257 0.00195 0.00385 0.00689 -0.00017 -0.00243 0.00236 0.00003 -0.00049 0.00000 0.00064 -0.00088 -0.00097 0.00308 -0.00007 0.00399 0.00019 0.00070 -0.00037 -0.00224 -0.00001 0.00003 0.00037 -0.00183 0.00545 -0.00029 0.00001 -0.00468 0.00066 0.00041 0.00725 0.00991 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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="178">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="178">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">0.74385 1.22399 0.97501 1.00956 1.09541 0.92490 1.78476 1.79985 1.80251 0.22872 0.22705 0.22775 0.69464 0.89142 0.91593 0.61704 0.86554 0.96594 0.74384 1.22402 0.97468 1.01021 1.08937 0.92897 1.78578 1.79911 1.80258 0.22859 0.22751 0.22782 0.70790 0.87789 0.91576 0.63506 0.88617 0.97850 1.13239 0.85924 0.95419 0.90089 0.97953 1.20528 1.23780 0.13201 0.38448 0.45403 1.13228 0.85943 0.94178 0.89214 1.18548 0.97668 1.28046 0.38717 0.16476 0.46189 1.13256 0.85909 0.98207 0.85485 1.11905 1.22068 1.02933 0.26480 0.34728 0.36505 1.17426 0.81385 0.74938 0.45942 0.90494 0.90289 0.83250 -0.09117 -0.18608 0.24167 1.17439 0.81382 0.77113 0.34175 0.81248 0.91263 0.82381 -0.02697 -0.00458 0.18659 1.17445 0.81386 0.77631 0.25589 0.95018 0.78229 0.79614 -0.15796 -0.03600 0.17268 1.17434 0.81399 0.75030 0.55720 0.89105 0.96605 0.76879 -0.02266 0.18400 0.20897 1.17434 0.81409 0.75235 0.53806 0.89919 0.95094 0.77916 0.01347 0.16566 0.23353 1.17431 0.81403 0.72446 0.73019 0.80164 0.86779 0.91512 -0.03286 0.14252 0.29962 1.17447 0.81398 0.74505 0.67002 0.79664 0.91027 0.83633 -0.03123 -0.03254 0.24850 1.17440 0.81409 0.75564 0.53888 0.94537 0.90345 0.76051 0.11490 -0.03365 0.22108 1.17455 0.81392 0.79649 0.20697 0.79951 0.88550 0.77968 0.07956 0.13439 0.15822 1.17438 0.81428 0.75280 0.68872 0.85350 0.79011 0.98045 0.13776 0.12188 0.19242 0.50644 0.19575 0.50819 0.21676 0.51004 0.22420 0.51260 0.24515 0.51013 0.24036 0.51012 0.24055</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl Cl O O O C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.006140 -0.043750 -0.239835 -0.282068 -0.174753 0.198363 0.194936 0.472172 -0.292029 -0.320794 -0.436823 -0.131494 -0.194670 0.171216 -0.506311 0.297810 0.275042 0.265756 0.242256 0.249511 0.249324</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.17893962e-01 -1.53364526e+00 7.85523458e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0789 -3.8981 0.1997</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4223</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.1322 -89.7426 -99.8277</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-19.5235 0.5056 -3.4187</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.2314 11.1582 1.0731 -19.5235 0.5056 -3.4187</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">34.5037 -14.5156 -45.9275 2.8183 -3.8074 -20.0596 26.3773 9.1802 -11.1168 -2.0344</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4357.3438 -1329.3044 -173.4384 -87.6965 -177.2532 -61.1779 45.0981 -177.0754 85.8207 -920.3934 -732.3631 -277.8653 6.3079 -43.5687 27.9519</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">-1529.5058802</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.314E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.112E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.0937397,8.2958831,0.7978566,-14.515213,0.3759104,-2.5417432</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H6Cl2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.817894 -1.5336453 0.0785523</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="3.4758766"
                        y3="-0.97255997"
                        z3="0.57793617">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000250660 -0.000015370 0.000022992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000170200 -0.000057374 -0.000004408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000308520 0.000029123 -0.000266597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000037324 -0.000332937 0.000169461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000951163 0.000154242 -0.000474131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000018957 -0.000042583 0.000023774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000117675 0.000093448 -0.000119200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000743942 0.000599360 -0.000240103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000395550 0.000096961 0.000025433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000149556 -0.000043398 -0.000033936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000679043 -0.000412020 -0.000259412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000446944 -0.000245878 -0.000006433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000288250 0.000180412 0.000034221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000811014 0.000416226 0.001127852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000158659 -0.000340980 -0.000054636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000019972 -0.000017709 0.000006829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000043756 0.000013998 -0.000007518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000061041 0.000009469 -0.000006188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000021031 -0.000020202 0.000012004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000044135 -0.000019439 0.000055885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000060217 -0.000045348 -0.000005886</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.63588391"
                        y3="-0.78331155"
                        z3="-0.15677546"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.6947088"
                        y3="1.96651687"
                        z3="0.0201532"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.40332267"
                        y3="-2.23210844"
                        z3="0.43042407"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.98196963"
                        y3="1.96411116"
                        z3="0.22720309"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.59170288"
                        y3="-0.12674407"
                        z3="0.12525666"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.52221434"
                        y3="1.28434288"
                        z3="-0.01462724"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.65294044"
                        y3="-0.8856642"
                        z3="0.31316671"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8636995"
                        y3="-0.76046559"
                        z3="0.08026244"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.68485643"
                        y3="2.06383965"
                        z3="-0.19646312"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.85504928"
                        y3="-0.18723983"
                        z3="0.34755873"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.00654286"
                        y3="0.0258361"
                        z3="-0.10025457"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.94069516"
                        y3="1.43262025"
                        z3="-0.2403726"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.95364033"
                        y3="1.27037493"
                        z3="0.20157377"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.42398152"
                        y3="-3.28686615"
                        z3="0.62307717"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.92511842"
                        y3="-1.84485462"
                        z3="0.18687882"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.58752793"
                        y3="3.14762691"
                        z3="-0.2999416"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.85305654"
                        y3="2.01841037"
                        z3="-0.38030342"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.82784478"
                        y3="-4.21013755"
                        z3="0.66615701"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.97196436"
                        y3="-3.13630689"
                        z3="1.56572361"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.12249953"
                        y3="-3.31752226"
                        z3="-0.22723441"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">239.01119999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H6Cl2O3/c1-14-9-6-4-5(11)2-3-7(6)15-10(13)8(9)12/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,10,9,12,6,7,11,8,14,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21ClClOOO1C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s6;s4s6;s6;s7;s1s8;s2s9;s10s12;s3s5s11;s4;s9;s10;s13;s15;s15;s15;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297689</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-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">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H6Cl2O3)]</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="3.47588"
                        y3="-0.97256"
                        z3="0.57794"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.63588"
                        y3="-0.78331"
                        z3="-0.15678"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.69471"
                        y3="1.96652"
                        z3="0.02015"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.40332"
                        y3="-2.23211"
                        z3="0.43042"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.98197"
                        y3="1.96411"
                        z3="0.2272"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5917"
                        y3="-0.12674"
                        z3="0.12526"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.52221"
                        y3="1.28434"
                        z3="-0.01463"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.65294"
                        y3="-0.88566"
                        z3="0.31317"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8637"
                        y3="-0.76047"
                        z3="0.08026"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.68486"
                        y3="2.06384"
                        z3="-0.19646"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.85505"
                        y3="-0.18724"
                        z3="0.34756"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.00654"
                        y3="0.02584"
                        z3="-0.10026"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9407"
                        y3="1.43262"
                        z3="-0.24037"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.95364"
                        y3="1.27038"
                        z3="0.20157"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.42398"
                        y3="-3.28687"
                        z3="0.62308"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.92512"
                        y3="-1.84486"
                        z3="0.18688"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.58753"
                        y3="3.14763"
                        z3="-0.29994"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.85306"
                        y3="2.01841"
                        z3="-0.3803"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.82785"
                        y3="-4.21014"
                        z3="0.66616"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.97196"
                        y3="-3.13631"
                        z3="1.56572"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.1225"
                        y3="-3.31752"
                        z3="-0.22723"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
               </bondArray>
               <formula concise="C10H6Cl2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">239.01119999999986</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/C10H6Cl2O3/c1-14-9-6-4-5(11)2-3-7(6)15-10(13)8(9)12/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,10,9,12,6,7,11,8,14,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21ClClOOO1C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s6;s4s6;s6;s7;s1s8;s2s9;s10s12;s3s5s11;s4;s9;s10;s13;s15;s15;s15;/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-14389.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=000297689-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000297689</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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">0.001157 0.000313 0.016891 0.004166</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.157356e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1137.3918590909</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="3.475877"
                                 y3="-0.97256"
                                 z3="0.577936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.635884"
                                 y3="-0.783312"
                                 z3="-0.156775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.694709"
                                 y3="1.966517"
                                 z3="0.020153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.403323"
                                 y3="-2.232108"
                                 z3="0.430424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.98197"
                                 y3="1.964111"
                                 z3="0.227203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.591703"
                                 y3="-0.126744"
                                 z3="0.125257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.522214"
                                 y3="1.284343"
                                 z3="-0.014627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.65294"
                                 y3="-0.885664"
                                 z3="0.313167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8637"
                                 y3="-0.760466"
                                 z3="0.080262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.684856"
                                 y3="2.06384"
                                 z3="-0.196463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.855049"
                                 y3="-0.18724"
                                 z3="0.347559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.006543"
                                 y3="0.025836"
                                 z3="-0.100255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.940695"
                                 y3="1.43262"
                                 z3="-0.240373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.95364"
                                 y3="1.270375"
                                 z3="0.201574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.423982"
                                 y3="-3.286866"
                                 z3="0.623077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.925118"
                                 y3="-1.844855"
                                 z3="0.186879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.587528"
                                 y3="3.147627"
                                 z3="-0.299942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.853057"
                                 y3="2.01841"
                                 z3="-0.380303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.827845"
                                 y3="-4.210138"
                                 z3="0.666157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.971964"
                                 y3="-3.136307"
                                 z3="1.565724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.1225"
                                 y3="-3.317522"
                                 z3="-0.227234">
                              <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 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                        </bondArray>
                        <formula concise="C10H6Cl2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">239.01119999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H6Cl2O3/c1-14-9-6-4-5(11)2-3-7(6)15-10(13)8(9)12/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,10,9,12,6,7,11,8,14,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21ClClOOO1C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s6;s4s6;s6;s7;s1s8;s2s9;s10s12;s3s5s11;s4;s9;s10;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 8.147164 0.000000 4.084629 6.000674 0.000000 3.323975 5.276118 4.228674 0.000000 2.998499 8.107248 2.296615 4.929399 0.000000 4.179178 4.106826 2.459196 2.348566 4.141643 0.000000 4.629198 4.606266 1.395519 3.663348 3.577691 1.419705 0.000000 2.836658 5.310648 2.867497 1.374398 3.681438 1.469832 2.489451 0.000000 5.366912 2.782393 3.739720 2.725387 5.561064 1.421831 2.447413 2.530493 0.000000 6.037598 4.100782 2.391385 4.817535 4.687078 2.469240 1.411530 3.797971 2.843460 0.000000 1.815732 6.537726 2.468249 2.509155 2.431614 2.457575 2.819240 1.390699 3.772152 4.230159 0.000000 6.593823 1.820073 4.180910 4.123969 6.302890 2.430142 2.786227 3.793885 1.398909 2.430961 4.886821 0.000000 6.901226 2.791238 3.683623 5.006262 5.964819 2.843073 2.433515 4.312199 2.464214 1.406236 5.095956 1.415277 0.000000 2.736715 6.911430 1.449977 3.837088 1.240721 2.904572 2.485315 2.520472 4.325635 3.745220 1.468221 5.122831 4.916925 0.000000 3.093271 6.602873 5.337920 1.480329 5.491521 3.781161 5.009022 2.540929 4.181650 6.242321 3.141562 5.579136 6.486100 4.607239 0.000000 5.484940 2.931420 4.627942 2.372955 6.212034 2.175706 3.435204 2.753612 1.091347 3.934790 4.130759 2.179773 3.457714 4.974901 3.672347 0.000000 6.586705 4.976470 2.589611 5.782601 4.749621 3.448763 2.165208 4.654357 3.936244 1.093058 4.836521 3.434976 2.185374 4.039241 7.164067 5.027508 0.000000 7.973544 2.917607 4.565658 6.069675 6.862187 3.936205 3.430319 5.405419 3.448451 2.176455 6.162560 2.182971 1.093222 5.883525 7.549826 4.354706 2.532629 0.000000 4.183511 6.501745 6.211772 2.036760 6.553952 4.356810 5.698723 3.347734 4.414513 6.813265 4.164176 5.764841 6.845758 5.614203 1.099848 3.661021 7.804107 7.861344 0.000000 2.814122 7.222689 5.482607 2.137081 5.368986 4.207708 5.316068 2.893807 4.750109 6.596906 3.192897 6.128635 6.947755 4.613034 1.100698 4.330856 7.459123 8.018042 1.808685 0.000000 2.824673 7.218237 5.479129 2.136869 5.370368 4.203833 5.311956 2.892330 4.745828 6.592114 3.193835 6.123826 6.942619 4.610986 1.100861 4.327060 7.454378 8.012670 1.808602 1.808369 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H6Cl2O3</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="3.687824"
                                 y3="0.589768"
                                 z3="-0.006417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.452354"
                                 y3="0.927093"
                                 z3="-0.003459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.683038"
                                 y3="-2.177063"
                                 z3="0.00382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.702543"
                                 y3="2.051565"
                                 z3="0.001228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.975018"
                                 y3="-2.322771"
                                 z3="-0.00211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.450291"
                                 y3="0.005414"
                                 z3="0.001785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.48529"
                                 y3="-1.41386"
                                 z3="0.002162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.852789"
                                 y3="0.685404"
                                 z3="0.001465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.677416"
                                 y3="0.723584"
                                 z3="0.000503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.707658"
                                 y3="-2.119715"
                                 z3="0.001493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.005317"
                                 y3="-0.092879"
                                 z3="0.000557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.880428"
                                 y3="0.009646"
                                 z3="-0.000446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.918789"
                                 y3="-1.405111"
                                 z3="0.000287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.995661"
                                 y3="-1.561062"
                                 z3="0.004754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.802599"
                                 y3="3.042129"
                                 z3="0.006971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.658568"
                                 y3="1.814769"
                                 z3="0.000389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.690496"
                                 y3="-3.212638"
                                 z3="0.001684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.876092"
                                 y3="-1.933037"
                                 z3="-0.000327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.273861"
                                 y3="4.006547"
                                 z3="0.006821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.42581"
                                 y3="2.942909"
                                 z3="-0.89486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.418728"
                                 y3="2.939649"
                                 z3="0.913492">
                              <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 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                        </bondArray>
                        <formula concise="C10H6Cl2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">239.01119999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H6Cl2O3/c1-14-9-6-4-5(11)2-3-7(6)15-10(13)8(9)12/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,10,9,12,6,7,11,8,14,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21ClClOOO1C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s6;s4s6;s6;s7;s1s8;s2s9;s10s12;s3s5s11;s4;s9;s10;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8752282 0.2836049 0.2144976</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= 6105 NPrTT= 30712 LenC2= 5389 LenP2D= 17836.</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= 178 RedAO= T EigKep= 5.58D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 170 171 171 171 171 MxSgAt= 21 MxSgA2= 21.</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">-1529.26394089691</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1528.88304208983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.380898807072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.35563993984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.472597850006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.43825709183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082617151992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.47998714231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041730050476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50415745874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024170316433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50554060892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001383150178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50573983583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000199226913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50578068965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040853823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50578244705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001757393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50587573707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093290026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50587559924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000137838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50587575229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50587612998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000377685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50587620695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50587620936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50587620957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50587620962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.50587620962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1529.50587621</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.524171785469e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.884200896239e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.693131375469e+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=129889994.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116068 IEndB=      116068 NGot=   402653184 MDV=   275630771</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   275630771 LenY=   275598646</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=  15931 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 402652792 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=129780465.</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= 15931 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 1.09D-14 1.52D-09 XBig12= 6.70D+02 1.80D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 1.09D-14 1.52D-09 XBig12= 2.09D+02 2.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 1.09D-14 1.52D-09 XBig12= 1.48D+00 2.38D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 1.09D-14 1.52D-09 XBig12= 3.26D-03 7.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 1.09D-14 1.52D-09 XBig12= 1.48D-06 1.47D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.09D-14 1.52D-09 XBig12= 1.53D-10 1.51D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.09D-14 1.52D-09 XBig12= 2.89D-14 2.36D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 330 with 66 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 145.62 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">230.083 -8.013 151.638 -0.032 -0.007 55.130</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">474.028 -60.767 321.755 -0.210 -0.006 81.215</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">PT937.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-21T12:51:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-100.72948 -100.71825 -18.84249 -18.83921 -18.77041 -10.05200 -10.03172 -10.00608 -9.99646 -9.98826 -9.97980 -9.96415 -9.94821 -9.94575 -9.94287 -9.20837 -9.19724 -7.03483 -7.02314 -7.02006 -7.01961 -7.00919 -7.00886 -1.03452 -1.01880 -0.96451 -0.83595 -0.82146 -0.78946 -0.76084 -0.70698 -0.69911 -0.68734 -0.60858 -0.60198 -0.58061 -0.54170 -0.51064 -0.49120 -0.46353 -0.45297 -0.44408 -0.42945 -0.42767 -0.42560 -0.40257 -0.38938 -0.37905 -0.36992 -0.36501 -0.36472 -0.33848 -0.32966 -0.32727 -0.31295 -0.28565 -0.28556 -0.28304 -0.26953 -0.24677 -0.23605 -0.22316</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.11320 -0.06669 -0.05728 -0.05373 -0.02754 0.00696 0.01360 0.04857 0.07515 0.08918 0.10499 0.11747 0.13021 0.13920 0.14736 0.15343 0.15732 0.17768 0.18552 0.19775 0.19986 0.22017 0.23020 0.23098 0.23302 0.25412 0.26052 0.26737 0.28654 0.29984 0.30460 0.32005 0.32401 0.32986 0.33754 0.34412 0.34537 0.36938 0.37274 0.37954 0.38910 0.39721 0.39765 0.40299 0.42742 0.44881 0.45979 0.48526 0.49306 0.49341 0.50075 0.51832 0.56021 0.58846 0.59474 0.61926 0.62534 0.65929 0.67122 0.67693 0.67792 0.70870 0.73570 0.75511 0.77277 0.77645 0.78805 0.82026 0.82814 0.83624 0.85114 0.85400 0.92009 0.92390 0.94218 0.95357 0.97596 1.00701 1.03155 1.04942 1.05984 1.08118 1.10135 1.12488 1.14573 1.18354 1.18905 1.28466 1.31765 1.42143 1.64691 1.69741 1.75888 5.85984 5.86184 5.88681 5.89374 5.89609 5.93895 8.78901 8.84114 22.19929 22.41887 22.47695 22.49300 22.51801 22.55982 22.62298 22.66234 22.68612 22.74828 41.49322 41.50122 41.55271 217.69033 217.74941</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl Cl O O O C C C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">0.006247 -0.043731 -0.239811 -0.282099 -0.174778 0.198391 0.194802 0.472366 -0.292086 -0.320821 -0.437018 -0.131415 -0.194697 0.171193 -0.506166 0.297827 0.275051 0.265764 0.242219 0.249473 0.249287</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl Cl O O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.006247 -0.043731 -0.239811 -0.282099 -0.174778 0.198391 0.194802 0.472366 0.005741 -0.045770 -0.437018 -0.131415 0.071067 0.171193 0.234813</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.06305872e-01 1.58993010e+00 7.84848294e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.30082516e+02 -8.01336244e+00 1.51637973e+02 -3.22930177e-02 -6.53765608e-03 5.51297354e+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">-28.3256 -11.5078 -7.8673 -3.6812 -0.0021 -0.0014 -0.0013 58.2430 75.3176</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">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="57">-28.3013 58.2389 75.3167 135.7846 152.5539 163.4957 213.9470 235.4849 248.0894 280.2172 283.1793 318.3982 341.5704 344.1565 405.3170 440.2455 474.6242 527.6114 535.6975 581.3032 633.9426 634.2972 682.7019 687.3183 728.9369 811.6083 823.5166 871.6744 887.1543 902.9858 920.5096 954.9100 1069.9015 1102.9178 1105.0158 1118.4549 1142.2914 1172.5645 1221.0779 1252.1065 1304.3537 1397.9316 1401.3525 1441.5416 1460.4044 1462.1630 1463.7533 1544.8022 1588.9580 1608.0670 1679.4738 3015.3679 3134.3499 3141.5036 3168.8707 3187.2689 3196.1862</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">3.8966 12.1839 6.2885 10.1115 8.1812 5.2392 1.1077 12.5062 4.6184 12.6598 10.1397 12.8252 6.9712 5.9980 7.0509 3.7198 8.6025 4.2621 9.7538 7.9503 7.9841 7.3365 9.4281 9.2712 5.1388 8.3834 1.4259 8.3866 10.5594 1.4019 8.0940 1.3388 1.8962 2.7664 1.2440 4.6875 1.5117 2.1947 4.0926 1.3864 3.8875 3.2855 11.2515 1.3406 1.1179 2.6670 1.0520 7.4469 9.0396 7.9804 12.8959 1.0282 1.1063 1.1056 1.0891 1.0978 1.0928</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0018 0.0243 0.0210 0.1098 0.1122 0.0825 0.0299 0.4086 0.1675 0.5857 0.4791 0.7660 0.4792 0.4186 0.6825 0.4248 1.1418 0.6990 1.6492 1.5828 1.8905 1.7391 2.5890 2.5805 1.6088 3.2536 0.5697 3.7544 4.8965 0.6735 4.0408 0.7192 1.2789 1.9827 0.8950 3.4548 1.1622 1.7779 3.5953 1.2806 3.8968 3.7829 13.0184 1.6413 1.4048 3.3594 1.3280 10.4706 13.4470 12.1586 21.4314 5.5080 6.4035 6.4289 6.4433 6.5708 6.5775</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">4.4566 0.4517 4.8101 0.2926 0.0215 2.0319 0.2805 0.2761 7.3466 0.7197 1.5114 0.0968 1.0449 1.3972 0.9455 2.1957 9.7737 14.2936 9.2743 7.9391 12.3860 1.2742 11.7613 48.2297 6.8930 30.0227 52.2287 10.1989 168.4846 14.5861 58.1730 1.2053 3.7218 93.3371 0.0378 10.9473 7.6961 56.1835 21.8753 33.3074 105.5298 42.8092 2.2412 46.6057 12.0250 73.2284 17.4296 186.6704 66.2470 13.4206 498.6015 38.0888 18.5590 12.2282 0.2007 0.3954 2.7281</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.00 0.00 0.17 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.36 0.00 0.00 0.07 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.50 -0.16 -0.22 -0.44 0.16 0.23 -0.44 0.00 0.00 0.07 0.00 0.00 0.30 0.00 0.00 -0.16 0.00 0.00 -0.33 0.00 0.00 0.46 0.00 0.00 -0.17 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 -0.07 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.19 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.37 0.00 0.00 -0.19 0.00 0.00 -0.09 0.21 0.05 0.12 -0.22 -0.05 0.12 0.00 0.00 0.20 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.27 0.00 0.00 -0.22 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 -0.17 0.00 0.00 0.19 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.21 0.00 0.00 -0.10 0.00 0.00 0.12 0.00 0.00 -0.29 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               <property>
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               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">239.01119999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H6Cl2O3/c1-14-9-6-4-5(11)2-3-7(6)15-10(13)8(9)12/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,10,9,12,6,7,11,8,14,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21ClClOOO1C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s6;s4s6;s6;s7;s1s8;s2s9;s10s12;s3s5s11;s4;s9;s10;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
