<?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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000074722</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.5763"
                        y3="-2.5301"
                        z3="1.1489"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.5364"
                        y3="-2.7010"
                        z3="0.3561"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.6598"
                        y3="-2.0719"
                        z3="-1.9611"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-3.2683"
                        y3="1.1591"
                        z3="-1.7387"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-4.0031"
                        y3="0.3628"
                        z3="1.3278"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-2.3687"
                        y3="3.1384"
                        z3="0.6358"/>
                  <atom elementType="Si"
                        id="a7"
                        x3="-1.1695"
                        y3="-1.6304"
                        z3="-0.0265"/>
                  <atom elementType="Si"
                        id="a8"
                        x3="-2.5201"
                        y3="1.1543"
                        z3="0.1704"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.8783"
                        y3="0.2136"
                        z3="0.2504"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.2089"
                        y3="0.8505"
                        z3="-0.6765"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.6436"
                        y3="0.5847"
                        z3="-0.2776"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.6186"
                        y3="0.5265"
                        z3="-1.2587"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.9514"
                        y3="0.4049"
                        z3="1.0601"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.9416"
                        y3="0.2812"
                        z3="-0.8908"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.2743"
                        y3="0.1595"
                        z3="1.4279"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.2695"
                        y3="0.0978"
                        z3="0.4525"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.6191"
                        y3="0.3251"
                        z3="1.3046"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.0499"
                        y3="0.5296"
                        z3="-1.7152"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.1106"
                        y3="1.9447"
                        z3="-0.6807"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.3735"
                        y3="0.6697"
                        z3="-2.3069"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.2323"
                        y3="0.4846"
                        z3="1.8646"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.7167"
                        y3="0.2339"
                        z3="-1.6503"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.5320"
                        y3="0.0262"
                        z3="2.4746"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.2999"
                        y3="-0.0909"
                        z3="0.7392"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <formula concise="C 8 H 8 Cl 6 Si 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.9745999999999</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/C8H8Cl6Si2/c9-15(10,11)8(16(12,13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,10,11,9,1,2,3,4,5,6,7,8/E:(2,3)(4,5)(9,10,11,12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:24ClClClClClClSiSiCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;s7s8;s9;s10;s11;s11;s12;s13;s14s15;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17907.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=000074722.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000074722</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 35 35 35 35 35 28 28 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 27.9769284 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 4 5 6 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">7 7 7 8 8 8 9 9 10 17 11 18 19 12 13 14 20 15 21 16 22 16 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">2.0421 2.05 2.044 2.0505 2.0409 2.0436 1.8873 1.8939 1.5642 1.0913 1.5127 1.0987 1.0986 1.3844 1.3844 1.3949 1.086 1.3948 1.082 1.3949 1.0862 1.3949 1.0862 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 10 9 9 9 11 11 18 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">2 3 9 3 9 9 5 6 9 6 9 9 8 10 17 10 17 17 11 18 19 18 19 19 12 13 13 14 20 20 15 21 21 16 22 22 16 23 23 15 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">103.6358 106.5209 116.8928 105.2745 110.7617 112.763 105.2934 103.6975 110.9045 107.5305 114.4142 114.1046 110.2036 114.7168 106.1532 112.0401 101.3005 111.4526 115.5572 109.9192 110.2188 109.5872 105.1225 105.9223 119.2408 119.2431 121.5161 119.2381 121.3016 119.4601 119.2432 124.1345 116.5665 120.0046 120.0018 119.9936 120.0048 120.0475 119.9449 119.9933 120.0067 119.9999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 17 17 17 9 9 18 18 19 19 10 10 13 13 10 10 12 12 11 11 20 20 11 11 21 21 12 12 22 22 13 13 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">8 10 17 8 10 17 8 10 17 7 10 17 7 10 17 7 10 17 11 18 19 11 18 19 11 18 19 12 13 12 13 12 13 14 20 14 20 15 21 15 21 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">-52.4355 -179.9944 56.4677 -170.7924 61.6487 -61.8892 71.5227 -56.0362 -179.574 -69.0236 60.0011 178.9 49.8874 178.912 -62.1891 174.3233 -56.652 62.2468 -78.239 46.4091 162.795 155.1406 -80.2113 36.1746 42.4209 167.0689 -76.5451 149.9785 -30.0052 25.1585 -154.8253 -88.2816 91.7346 -179.9913 0.1194 -0.0079 -179.8973 179.9855 -2.8293 0.0021 177.1873 0.0018 -179.942 179.8932 -0.0505 0.0099 179.3976 -177.3854 2.0024 0.0101 -179.8584 179.9538 0.0854 -0.0159 179.8525 -179.4043 0.4642</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">133</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 46712 LenC2= 8376 LenP2D= 23715.</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= 240 RedAO= T EigKep= 9.33D-04 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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 22 out of a maximum of 133</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="66">0.00278 0.00375 0.00498 0.00709 0.01676 0.02154 0.02157 0.02160 0.02165 0.02189 0.02249 0.02264 0.02285 0.03309 0.04446 0.04936 0.05383 0.05534 0.08360 0.08702 0.08995 0.09192 0.09561 0.13296 0.14849 0.15603 0.15803 0.15994 0.16005 0.16088 0.16831 0.18687 0.19416 0.20991 0.21471 0.21985 0.22138 0.23410 0.23569 0.24002 0.24863 0.25076 0.25706 0.27226 0.28742 0.29499 0.29883 0.30094 0.30185 0.30790 0.31667 0.33826 0.34215 0.34685 0.35256 0.35267 0.35298 0.35440 0.35795 0.39109 0.42445 0.43489 0.45659 0.47127 0.48866 0.50464</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.20860199D-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">0.00242768 0.00000384 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000164 0.00000084 0.00000084</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="123">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="123">4.10990 4.10163 4.10985 4.09826 4.09489 4.12477 3.62477 3.61767 2.97529 2.09848 2.88278 2.08734 2.09124 2.67739 2.68207 2.67206 2.07142 2.66566 2.07570 2.66925 2.07016 2.67447 2.07037 2.07015 1.85725 1.87610 1.95721 1.90973 1.93618 1.92503 1.93128 1.87984 1.94620 1.85964 1.94897 1.89411 2.01094 1.95149 1.82700 1.94690 1.82040 1.89459 1.97133 1.91426 1.87526 1.93157 1.90070 1.86688 2.11425 2.09399 2.07469 2.10346 2.09011 2.08961 2.10678 2.09182 2.08450 2.09788 2.08941 2.09589 2.09516 2.09315 2.09486 2.08830 2.09820 2.09668 -0.53014 -2.77708 1.45832 -2.60417 1.43208 -0.61570 1.56017 -0.68676 -2.73455 -0.87633 1.37288 -2.86862 1.29432 -2.73966 -0.69797 -2.94416 -0.69496 1.34674 -1.13208 1.03135 3.05463 2.87081 -1.24895 0.77433 0.87462 3.03805 -1.22186 1.98997 -1.17641 -0.16392 2.95289 -2.21138 0.90543 3.12962 -0.01681 0.01254 -3.13389 -3.13097 -0.00272 -0.01360 3.11465 -0.00235 3.13680 -3.13910 0.00004 0.00443 3.13990 -3.12388 0.01159 -0.00700 3.13959 3.13704 0.00046 0.00597 -3.14063 -3.12950 0.00709</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="123">-0.00004 -0.00004 0.00007 -0.00030 0.00017 0.00004 0.00022 0.00002 0.00013 0.00007 0.00021 0.00012 -0.00013 -0.00003 0.00016 -0.00014 -0.00007 0.00001 -0.00012 0.00005 -0.00003 -0.00016 -0.00004 -0.00001 -0.00004 0.00007 0.00000 -0.00003 0.00002 -0.00001 -0.00006 0.00001 0.00005 -0.00008 0.00009 -0.00001 0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00002 0.00035 -0.00020 0.00000 -0.00002 -0.00017 0.00003 -0.00003 0.00006 -0.00003 -0.00003 -0.00001 0.00005 0.00001 0.00000 -0.00001 0.00006 0.00000 -0.00006 -0.00004 0.00001 0.00004 0.00003 -0.00005 0.00002 -0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00005 0.00005 0.00005 0.00003 0.00000 0.00003 0.00005 0.00002 0.00005 -0.00001 -0.00004 -0.00001 -0.00002 0.00006 -0.00001 -0.00001 0.00006 -0.00001 -0.00003 0.00005 -0.00003 -0.00006 -0.00006 -0.00004 -0.00004 0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="123">0.00015 0.00013 0.00030 -0.00008 0.00029 0.00017 0.00046 -0.00011 0.00040 0.00008 0.00022 0.00007 -0.00010 0.00005 0.00001 -0.00006 -0.00003 0.00005 -0.00003 0.00006 -0.00001 -0.00011 0.00000 0.00002 0.00001 -0.00018 0.00018 0.00000 -0.00031 0.00028 0.00021 0.00022 -0.00016 -0.00035 0.00026 -0.00021 0.00025 -0.00009 -0.00040 0.00027 -0.00004 -0.00006 0.00025 0.00006 0.00018 0.00008 -0.00041 -0.00020 -0.00004 0.00009 -0.00007 0.00000 -0.00011 0.00011 0.00008 0.00000 -0.00008 0.00003 0.00003 -0.00006 -0.00005 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00166 0.00114 0.00149 0.00174 0.00122 0.00157 0.00176 0.00123 0.00158 0.00021 0.00055 0.00059 0.00056 0.00091 0.00095 0.00016 0.00050 0.00054 0.00115 0.00148 0.00137 0.00064 0.00097 0.00087 0.00058 0.00091 0.00080 -0.00030 -0.00088 -0.00062 -0.00120 -0.00018 -0.00077 -0.00033 -0.00013 0.00024 0.00044 0.00037 0.00012 -0.00020 -0.00045 -0.00010 0.00005 -0.00030 -0.00015 0.00001 -0.00001 0.00026 0.00025 -0.00009 0.00011 -0.00024 -0.00004 0.00014 -0.00006 0.00016 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="123">-0.00001 -0.00023 -0.00001 -0.00068 0.00035 0.00005 0.00041 0.00018 -0.00010 0.00021 0.00029 0.00025 -0.00022 -0.00006 0.00028 -0.00021 -0.00011 -0.00002 -0.00021 0.00004 -0.00004 -0.00014 -0.00008 -0.00001 -0.00037 0.00092 -0.00052 -0.00019 0.00048 -0.00032 -0.00017 -0.00027 0.00090 0.00005 -0.00056 0.00002 -0.00044 0.00006 0.00030 -0.00014 0.00007 0.00023 0.00118 -0.00103 -0.00006 0.00037 -0.00024 -0.00030 0.00013 -0.00016 0.00005 -0.00013 0.00001 0.00013 0.00000 -0.00015 0.00015 0.00015 0.00004 -0.00019 -0.00011 -0.00005 0.00016 0.00006 -0.00022 0.00016 -0.00286 -0.00232 -0.00280 -0.00238 -0.00184 -0.00232 -0.00225 -0.00171 -0.00219 0.00116 0.00073 0.00097 0.00119 0.00076 0.00100 0.00094 0.00051 0.00075 0.00109 0.00163 0.00071 0.00177 0.00231 0.00139 0.00163 0.00217 0.00125 -0.00319 -0.00232 -0.00298 -0.00211 -0.00269 -0.00182 0.00002 0.00091 -0.00084 0.00005 -0.00016 -0.00022 0.00069 0.00063 0.00053 0.00062 -0.00036 -0.00027 -0.00023 0.00024 -0.00017 0.00030 -0.00006 -0.00061 -0.00015 -0.00070 -0.00009 0.00046 -0.00056 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="123">0.00013 -0.00010 0.00030 -0.00075 0.00064 0.00021 0.00087 0.00007 0.00030 0.00029 0.00051 0.00032 -0.00031 -0.00001 0.00029 -0.00027 -0.00014 0.00004 -0.00024 0.00010 -0.00005 -0.00025 -0.00008 0.00000 -0.00036 0.00075 -0.00034 -0.00018 0.00017 -0.00003 0.00004 -0.00005 0.00075 -0.00030 -0.00030 -0.00019 -0.00019 -0.00003 -0.00009 0.00013 0.00003 0.00017 0.00142 -0.00097 0.00012 0.00045 -0.00065 -0.00049 0.00010 -0.00007 -0.00002 -0.00014 -0.00010 0.00024 0.00008 -0.00014 0.00006 0.00018 0.00007 -0.00025 -0.00016 -0.00002 0.00018 0.00007 -0.00022 0.00015 -0.00120 -0.00119 -0.00132 -0.00063 -0.00062 -0.00075 -0.00049 -0.00048 -0.00061 0.00137 0.00128 0.00155 0.00176 0.00167 0.00195 0.00110 0.00101 0.00129 0.00223 0.00311 0.00209 0.00241 0.00328 0.00226 0.00221 0.00308 0.00206 -0.00349 -0.00321 -0.00360 -0.00332 -0.00288 -0.00259 -0.00031 0.00078 -0.00059 0.00049 0.00021 -0.00011 0.00049 0.00018 0.00043 0.00066 -0.00066 -0.00042 -0.00022 0.00023 0.00010 0.00054 -0.00015 -0.00050 -0.00038 -0.00074 0.00004 0.00039 -0.00041 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="123">4.11003 4.10153 4.11015 4.09751 4.09553 4.12498 3.62564 3.61774 2.97560 2.09877 2.88328 2.08766 2.09092 2.67737 2.68236 2.67179 2.07128 2.66570 2.07546 2.66935 2.07011 2.67423 2.07030 2.07015 1.85689 1.87685 1.95688 1.90954 1.93635 1.92500 1.93132 1.87979 1.94694 1.85934 1.94867 1.89391 2.01075 1.95147 1.82691 1.94703 1.82043 1.89476 1.97275 1.91329 1.87539 1.93202 1.90005 1.86639 2.11435 2.09392 2.07467 2.10332 2.09001 2.08985 2.10686 2.09168 2.08457 2.09806 2.08948 2.09564 2.09500 2.09313 2.09504 2.08837 2.09797 2.09683 -0.53134 -2.77826 1.45701 -2.60480 1.43146 -0.61645 1.55968 -0.68724 -2.73516 -0.87496 1.37416 -2.86706 1.29608 -2.73799 -0.69602 -2.94306 -0.69394 1.34802 -1.12984 1.03446 3.05671 2.87322 -1.24566 0.77659 0.87683 3.04114 -1.21980 1.98647 -1.17961 -0.16752 2.94957 -2.21425 0.90284 3.12931 -0.01603 0.01195 -3.13339 -3.13077 -0.00282 -0.01311 3.11483 -0.00192 3.13746 -3.13976 -0.00038 0.00421 3.14013 -3.12379 0.01213 -0.00715 3.13909 3.13666 -0.00028 0.00601 -3.14024 -3.12991 0.00704</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">0.000346 0.000073 0.008935 0.002427</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.365103e-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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 4 5 6 7 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">7 7 7 8 8 8 9 9 10 17 11 18 19 12 13 14 20 15 21 16 22 16 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">2.1749 2.1705 2.1748 2.1687 2.1669 2.1827 1.9181 1.9144 1.5745 1.1105 1.5255 1.1046 1.1066 1.4168 1.4193 1.414 1.0961 1.4106 1.0984 1.4125 1.0955 1.4153 1.0956 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 10 9 9 9 11 11 18 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">2 3 9 3 9 9 5 6 9 6 9 9 8 10 17 10 17 17 11 18 19 18 19 19 12 13 13 14 20 20 15 21 21 16 22 22 16 23 23 15 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">106.4125 107.4924 112.1401 109.4192 110.9348 110.296 110.654 107.707 111.5088 106.5493 111.6677 108.5243 115.2183 111.8122 104.6794 111.5491 104.3014 108.5521 112.9486 109.6791 107.4445 110.6709 108.9019 106.9642 121.1375 119.9767 118.8709 120.5192 119.7544 119.7258 120.7098 119.8526 119.4333 120.1999 119.7144 120.0855 120.044 119.9286 120.0265 119.6509 120.2178 120.1307</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 17 17 17 9 9 18 18 19 19 10 10 13 13 10 10 12 12 11 11 20 20 11 11 21 21 12 12 22 22 13 13 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">8 10 17 8 10 17 8 10 17 7 10 17 7 10 17 7 10 17 11 18 19 11 18 19 11 18 19 12 13 12 13 12 13 14 20 14 20 15 21 15 21 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-30.375 -159.1149 83.5557 -149.2078 82.0523 -35.2771 89.3913 -39.3486 -156.678 -50.2099 78.6601 -164.3595 74.1591 -156.971 -39.9906 -168.6881 -39.8181 77.1622 -64.8632 59.0923 175.0173 164.4851 -71.5594 44.3656 50.1121 174.0676 -70.0073 114.0167 -67.4032 -9.392 169.1881 -126.7026 51.8774 179.314 -0.963 0.7186 -179.5585 -179.3915 -0.1557 -0.7793 178.4565 -0.1344 179.7255 -179.8574 0.0025 0.2538 179.903 -178.9852 0.6641 -0.4013 179.8855 179.7394 0.0262 0.3418 -179.9448 -179.3071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.5763"
                                 y3="-2.5301"
                                 z3="1.1489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.5364"
                                 y3="-2.7010"
                                 z3="0.3561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.6598"
                                 y3="-2.0719"
                                 z3="-1.9611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-3.2683"
                                 y3="1.1591"
                                 z3="-1.7387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-4.0031"
                                 y3="0.3628"
                                 z3="1.3278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-2.3687"
                                 y3="3.1384"
                                 z3="0.6358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a7"
                                 x3="-1.1695"
                                 y3="-1.6304"
                                 z3="-0.0265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a8"
                                 x3="-2.5201"
                                 y3="1.1543"
                                 z3="0.1704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.8783"
                                 y3="0.2136"
                                 z3="0.2504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.2089"
                                 y3="0.8505"
                                 z3="-0.6765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.6436"
                                 y3="0.5847"
                                 z3="-0.2776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.6186"
                                 y3="0.5265"
                                 z3="-1.2587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.9514"
                                 y3="0.4049"
                                 z3="1.0601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.9416"
                                 y3="0.2812"
                                 z3="-0.8908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.2743"
                                 y3="0.1595"
                                 z3="1.4279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.2695"
                                 y3="0.0978"
                                 z3="0.4525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.6191"
                                 y3="0.3251"
                                 z3="1.3046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.0499"
                                 y3="0.5296"
                                 z3="-1.7152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.1106"
                                 y3="1.9447"
                                 z3="-0.6807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.3735"
                                 y3="0.6697"
                                 z3="-2.3069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.2323"
                                 y3="0.4846"
                                 z3="1.8646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.7167"
                                 y3="0.2339"
                                 z3="-1.6503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.5320"
                                 y3="0.0262"
                                 z3="2.4746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.2999"
                                 y3="-0.0909"
                                 z3="0.7392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 8 Cl 6 Si 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.9745999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8Cl6Si2/c9-15(10,11)8(16(12,13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,10,11,9,1,2,3,4,5,6,7,8/E:(2,3)(4,5)(9,10,11,12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:24ClClClClClClSiSiCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;s7s8;s9;s10;s11;s11;s12;s13;s14s15;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.216619 0.000000 3.274449 3.253994 0.000000 4.735746 5.810706 3.616088 0.000000 3.230578 5.562206 4.715473 3.252299 0.000000 5.695460 6.528126 5.864610 3.219497 3.294553 0.000000 2.042085 2.050039 2.044014 3.888174 3.719713 4.961671 0.000000 3.812535 4.923415 3.961284 2.050485 2.040915 2.043568 3.101200 0.000000 3.349387 3.241518 3.274902 3.250014 3.308690 3.305190 1.887275 1.893891 0.000000 4.745301 3.713041 3.699008 3.648893 4.689991 3.687904 2.911589 2.873495 1.564222 0.000000 5.435479 3.524669 4.561156 5.156696 5.874672 4.842957 3.589325 4.226292 2.603167 1.512658 0.000000 6.490480 4.166520 5.054677 5.940217 7.110815 5.940060 4.529927 5.370540 3.821466 2.500117 1.384402 0.000000 5.396497 3.484890 5.320052 5.970542 5.960663 5.129846 3.881129 4.620333 2.949477 2.500129 1.384381 2.415942 0.000000 7.385581 4.695068 6.169141 7.312476 8.249067 7.093235 5.524905 6.606210 4.953619 3.781941 2.397693 1.394938 2.789661 0.000000 6.445255 4.102111 6.388256 7.337041 7.280927 6.429986 5.006634 6.012155 4.316656 3.781885 2.397646 2.789704 1.394834 2.415879 0.000000 7.365854 4.666756 6.759413 7.921246 8.322997 7.303735 5.727027 6.877095 5.153067 4.281316 2.768658 2.416084 2.416004 1.394851 1.394860 0.000000 3.465118 3.375221 4.182519 4.120132 3.384290 3.379800 2.428734 2.363849 1.091309 2.210517 2.773186 4.134461 2.583335 5.061788 3.898870 4.967509 0.000000 4.945883 3.868300 3.122714 3.377466 5.070945 4.264114 3.000707 3.248174 2.196587 1.098706 2.147000 2.608950 3.366533 3.985808 4.518053 4.763444 3.099770 0.000000 5.530886 4.778994 4.572397 3.626775 4.843450 3.050413 3.853307 2.875706 2.200359 1.098615 2.088583 2.938612 2.964779 4.181858 4.200254 4.689524 2.664016 1.753962 0.000000 6.832408 4.672058 4.889116 5.691421 7.346173 6.102657 4.800368 5.506285 4.161972 2.715950 2.158249 1.085957 3.403671 2.148304 3.875626 3.396494 4.702907 2.401844 3.064452 0.000000 4.909794 3.592756 5.434695 5.804664 5.264257 4.638944 3.717274 4.171249 2.670902 2.763769 2.183623 3.417395 1.081978 3.869613 2.113329 3.371680 1.940805 3.770287 3.141442 4.328743 0.000000 8.286318 5.487639 6.787714 8.038908 9.215238 7.991575 6.384332 7.518867 5.909069 4.652821 3.383978 2.154295 3.875873 1.086212 3.400201 2.154131 6.100042 4.676609 5.008305 2.472171 4.955645 0.000000 6.753035 4.571573 7.143686 8.079569 7.629298 6.919916 5.577089 6.573421 4.942968 4.653160 3.384166 3.875839 2.154651 3.399811 1.086167 2.153583 4.323179 5.471093 5.034137 4.961749 2.422984 4.296679 0.000000 8.255427 5.445211 7.723562 9.006472 9.332636 8.321448 6.693989 7.938920 6.204982 5.367376 3.854718 3.400317 3.400183 2.154144 2.154081 1.086061 5.960478 5.828516 5.752271 4.291976 4.259471 2.480993 2.480080 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3180952 0.1924385 0.1539774</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-100.72201 -65.58952 -65.58704 -9.96715 -9.94861 -9.93132 -9.91633 -9.91629 -9.91574 -9.91558 -9.91361 -9.21754 -9.21632 -9.21232 -9.21162 -9.20863 -9.20398 -7.04047 -7.03934 -7.03542 -7.03459 -7.03151 -7.03029 -7.03020 -7.02906 -7.02879 -7.02699 -7.02506 -7.02470 -7.02441 -7.02420 -7.02145 -7.02126 -7.01685 -7.01646 -5.21366 -5.21096 -3.62543 -3.62511 -3.62266 -3.62243 -3.62082 -3.61824 -0.84537 -0.83515 -0.81019 -0.79585 -0.79032 -0.78603 -0.78240 -0.75656 -0.69939 -0.69325 -0.62736 -0.56824 -0.54784 -0.52189 -0.50404 -0.48829 -0.45294 -0.43990 -0.43182 -0.42603 -0.41365 -0.40478 -0.40147 -0.39597 -0.39177 -0.38690 -0.37065 -0.36548 -0.34743 -0.33882 -0.33416 -0.32806 -0.32642 -0.32534 -0.31892 -0.31672 -0.31651 -0.31110 -0.30047 -0.29864 -0.29708 -0.29497 -0.28663 -0.24381 -0.23663</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.07245 -0.05998 -0.05146 -0.04828 -0.04540 -0.02714 -0.02536 0.01459 0.02256 0.05942 0.06318 0.08017 0.08699 0.10537 0.12222 0.12607 0.13533 0.15113 0.15257 0.15850 0.18561 0.20789 0.21157 0.21781 0.23763 0.23964 0.26715 0.27051 0.28259 0.28833 0.29702 0.30202 0.31749 0.32444 0.33474 0.34262 0.35059 0.35854 0.36584 0.37483 0.38489 0.39022 0.39430 0.40140 0.41007 0.42478 0.42835 0.44048 0.44982 0.47919 0.49608 0.50586 0.52401 0.54677 0.55709 0.56539 0.59339 0.60588 0.60667 0.61708 0.62616 0.63679 0.64724 0.65355 0.65624 0.67574 0.68607 0.69168 0.70231 0.70449 0.72309 0.73278 0.74237 0.75622 0.76758 0.77849 0.80431 0.81835 0.82723 0.86086 0.89440 0.89648 0.90773 0.92547 0.93168 0.94294 0.96341 1.00521 1.03179 1.03747 1.06136 1.10138 1.13870 1.17424 1.20792 1.29731 1.34469 1.36805 1.48406 4.67328 4.69097 4.69809 4.70848 4.77036 4.81837 5.35643 5.40109 5.80312 5.82695 5.84132 5.85092 5.86005 5.87008 5.88545 5.88773 5.89800 5.90405 5.91079 5.91399 5.93251 5.93511 5.93777 5.95129 5.95416 5.98965 8.64568 8.68113 8.69292 8.74599 8.77195 8.82566 22.30779 22.52274 22.54867 22.55667 22.62022 22.66626 22.68424 22.79086 142.69008 142.79880 217.51531 217.55327 217.56543 217.63191 217.67129 217.72536</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   Cl 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">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   Si 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">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   Si 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">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   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">10  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">11  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">12  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">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  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>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="240">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4701 1.5443 0.6399</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8518</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-155.5463 -164.2494 -147.9665</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0808 -1.6583 -1.0011</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3745 -8.3287 7.9542 1.0808 -1.6583 -1.0011</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">454.5396 66.2516 7.5362 125.4330 9.9786 -0.2336 147.3686 25.7747 -4.0493 -3.6362</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5948.7301 -2889.1996 -1213.7698 105.8536 26.4808 124.3824 -19.6404 17.5678 -22.0224 -1574.8565 -1203.7768 -696.9183 -11.7483 8.4605 42.0122</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.740159"
                                 y3="-2.668911"
                                 z3="0.115133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.694642"
                                 y3="-2.715464"
                                 z3="0.670652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-0.585104"
                                 y3="-1.705417"
                                 z3="-2.479254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-3.667763"
                                 y3="0.743275"
                                 z3="-1.649292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-3.901127"
                                 y3="0.301481"
                                 z3="1.881202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-2.422126"
                                 y3="3.170946"
                                 z3="0.564736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a7"
                                 x3="-0.888896"
                                 y3="-1.616825"
                                 z3="-0.327559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a8"
                                 x3="-2.666429"
                                 y3="1.024336"
                                 z3="0.253766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.935095"
                                 y3="0.207461"
                                 z3="0.263312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.126487"
                                 y3="1.093373"
                                 z3="-0.489763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.564584"
                                 y3="0.682425"
                                 z3="-0.18952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.397834"
                                 y3="0.140928"
                                 z3="-1.199386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.098085"
                                 y3="0.86821"
                                 z3="1.112493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.73343"
                                 y3="-0.222202"
                                 z3="-0.910081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.429781"
                                 y3="0.505561"
                                 z3="1.403845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.251742"
                                 y3="-0.045232"
                                 z3="0.391919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.659033"
                                 y3="0.162262"
                                 z3="1.337968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.068536"
                                 y3="1.064265"
                                 z3="-1.576592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.022976"
                                 y3="2.139989"
                                 z3="-0.162814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.002878"
                                 y3="-0.001938"
                                 z3="-2.211878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.474208"
                                 y3="1.310339"
                                 z3="1.901045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.364718"
                                 y3="-0.643924"
                                 z3="-1.699833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.828994"
                                 y3="0.656062"
                                 z3="2.412955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.28586"
                                 y3="-0.328201"
                                 z3="0.616844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 8 Cl 6 Si 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.9745999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8Cl6Si2/c9-15(10,11)8(16(12,13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,10,11,9,1,2,3,4,5,6,7,8/E:(2,3)(4,5)(9,10,11,12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:24ClClClClClClSiSiCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;s7s8;s9;s10;s11;s11;s12;s13;s14s15;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.479746 0.000000 3.507624 3.546809 0.000000 3.951791 6.031218 4.023395 0.000000 3.645555 5.629253 5.834143 3.565673 0.000000 5.865766 6.661478 6.034852 3.513847 3.486310 0.000000 2.174864 2.170490 2.174840 3.878034 4.199054 5.105853 0.000000 3.696583 5.045463 4.387808 2.168707 2.166921 2.182733 3.236246 0.000000 3.399078 3.371270 3.362033 3.378257 3.379904 3.329318 1.918146 1.914391 0.000000 4.768473 4.022015 3.506801 3.982889 4.740278 3.453072 2.898704 2.891017 1.574458 0.000000 5.463980 3.611419 3.945355 5.432503 5.857218 4.759779 3.365289 4.267889 2.584384 1.525499 0.000000 6.001843 3.815348 3.734296 6.112012 7.013751 5.960298 3.827842 5.342173 3.640374 2.563149 1.416811 0.000000 6.075735 3.873964 5.169497 6.394378 6.074754 5.102444 4.143816 4.843798 3.218366 2.550514 1.419288 2.442043 0.000000 6.996057 4.236663 4.828247 7.500416 8.145672 7.181881 4.863148 6.623186 4.832866 3.862311 2.457937 1.413994 2.820312 0.000000 7.057351 4.288771 6.007177 7.730024 7.349267 6.484843 5.114025 6.225398 4.521263 3.852664 2.459482 2.823948 1.410607 2.444606 0.000000 7.473084 4.456545 5.864719 8.216254 8.295025 7.410410 5.423441 7.001725 5.194581 4.369384 2.844007 2.450282 2.447824 1.412505 1.415269 0.000000 3.720477 3.249470 4.250279 4.279457 3.290237 3.571913 2.447850 2.438915 1.110468 2.196499 2.747410 3.972789 2.854978 4.949270 4.103729 5.005374 0.000000 4.892454 4.463060 2.958509 3.614243 5.217943 3.816121 3.069417 3.178184 2.206872 1.104572 2.176431 2.660417 3.458882 4.068683 4.629619 4.875533 3.107565 0.000000 5.530448 4.978460 4.524270 4.176709 4.753753 2.710742 3.858835 2.899322 2.179038 1.106635 2.155354 3.306213 2.782576 4.499882 4.128838 4.832818 2.562873 1.777083 0.000000 5.918118 4.169375 3.109820 5.747000 7.190455 6.112073 3.810627 5.379132 3.847350 2.772405 2.179538 1.096148 3.437683 2.176695 3.920083 3.440788 4.440061 2.414774 3.590348 0.000000 6.065047 4.281201 5.702856 6.274258 5.469225 4.519845 4.372554 4.465446 3.115004 2.753069 2.184698 3.439953 1.098414 3.918571 2.172358 3.439437 2.487138 3.812423 2.681305 4.349448 0.000000 7.607494 4.835281 5.122011 8.151541 9.057693 8.108191 5.516352 7.485765 5.715489 4.737623 3.446883 2.176023 3.915783 1.095482 3.439221 2.178675 5.925896 4.752562 5.418898 2.500525 5.014032 0.000000 7.712924 4.922090 6.999610 8.527063 7.756498 6.986919 5.910577 6.854797 5.245831 4.724994 3.449800 3.919513 2.175374 3.438466 1.095593 2.180622 4.641316 5.592303 4.865623 5.015649 2.497027 4.346492 0.000000 8.375418 5.175056 6.778699 9.297892 9.294936 8.465211 6.378093 8.074657 6.253975 5.464850 3.939478 3.443758 3.440782 2.180086 2.181642 1.095474 6.008521 5.951444 5.906231 4.345812 4.343118 2.513002 2.513414 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3124411 0.1827440 0.1513187</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= 232 232 232 232 232 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 46712 LenC2= 8331 LenP2D= 23532.</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= 240 RedAO= T EigKep= 1.06D-03 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 229 229 229 230 231 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.60104697953</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.36795168806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.233095291462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.80388033096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.435928642899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.89263225812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088751927162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.91156734828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018935090156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.91603574050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004468392222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.91708060889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001044868386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.91719580285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115193965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.91720367921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007876359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.91722845769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024778474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.91722927341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000815719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.91722914498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000128427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.91722998306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000838077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.91723001698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.91723001813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.91723001806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.91723001820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</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">-3647.91723002</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.638170294352e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.323152638029e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.655901338832e+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">IVT=      194278 IEndB=      194278 NGot=   402653184 MDV=   402533387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402533387 LenY=   402475346</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">Fock matrices will be formed incrementally for  20 cycles.</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">1.36525889e+00 6.07579946e-01 2.51748973e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">17 17 17 17 17 17 14 14 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033224070 -0.018842283 0.029953606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041953249 -0.021190037 0.009365363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012020113 -0.004576535 -0.046791885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013913504 -0.002418189 -0.046377405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032572191 -0.015009134 0.031825080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011035414 0.045977208 0.016047048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016495437 0.027202537 0.004302061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027568635 -0.014106774 -0.007714933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012818632 0.006768562 -0.005127865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005865732 -0.000519369 -0.001096915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034101175 -0.003672317 -0.001453185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010659878 -0.000330935 -0.011589249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013782850 0.001119518 0.016861677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008981787 0.000687502 -0.008793988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004343906 0.000066973 0.010575762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012819148 -0.003019814 0.003813778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007285919 -0.001450301 0.009704862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002473167 -0.001144660 -0.004125704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007617667 0.007361989 0.000512657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003559702 0.000275772 -0.006241896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009175401 -0.000108873 0.003035280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004612141 -0.000416336 -0.004449898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001649970 -0.001154257 0.006158778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006153021 -0.001500249 0.001606973</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046791885</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016418324</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96678235938</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96691094473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128585346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96690922024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001724494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96737267548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000463455244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96737366729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000991813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96737311060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000556689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96737387430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000763696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96737388487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96737388504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96737388515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96737388511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</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">-3647.96737389</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.636494666207e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.310535911725e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.593850162731e+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">IVT=      194278 IEndB=      194278 NGot=   402653184 MDV=   402533387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402533387 LenY=   402475346</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-100.735560 -100.734420 -100.734143 -100.733263 -100.730793 -100.729929 -65.604650 -65.603217 -9.977030 -9.952213 -9.939257 -9.925083 -9.923762 -9.923032 -9.922551 -9.922250 -9.214715 -9.213636 -9.213362 -9.212499 -9.210060 -9.209095 -7.038465 -7.037274 -7.037210 -7.036218 -7.033792 -7.033002 -7.027636 -7.027542 -7.026634 -7.026513 -7.026310 -7.026051 -7.025411 -7.025369 -7.022936 -7.022912 -7.022062 -7.021742 -5.220838 -5.219089 -3.632795 -3.632735 -3.631085 -3.630980 -3.628904 -3.627200 -0.815643 -0.805654 -0.798692 -0.778748 -0.777412 -0.775189 -0.772525 -0.753618 -0.692741 -0.690421 -0.621191 -0.565348 -0.547489 -0.525397 -0.500884 -0.481178 -0.449541 -0.434618 -0.425710 -0.417872 -0.407783 -0.396864 -0.392574 -0.387433 -0.386985 -0.379539 -0.366332 -0.355946 -0.342635 -0.327005 -0.324482 -0.323493 -0.320967 -0.319973 -0.315654 -0.314334 -0.310492 -0.308523 -0.303623 -0.300831 -0.300241 -0.295090 -0.293791 -0.243305 -0.238918 -0.124677 -0.113414 -0.071250 -0.063716 -0.056092 -0.050340 -0.046466 -0.034596 0.003268 0.040634 0.066218 0.076617 0.080450 0.094076 0.115748 0.122191 0.131454 0.142377 0.143208 0.153274 0.166856 0.195962 0.214816 0.223557 0.237373 0.247414 0.256447 0.270643 0.276493 0.283928 0.288668 0.295050 0.308437 0.313298 0.328165 0.330991 0.339407 0.352933 0.357765 0.363683 0.368353 0.376907 0.385170 0.391402 0.399720 0.417735 0.428782 0.440770 0.457757 0.471218 0.481885 0.496060 0.523226 0.556702 0.566145 0.572668 0.588536 0.591626 0.601588 0.605721 0.612437 0.628286 0.635869 0.660137 0.668524 0.675841 0.681542 0.687559 0.695477 0.711250 0.715581 0.723554 0.727329 0.735148 0.737562 0.745024 0.752836 0.772864 0.804940 0.823488 0.848726 0.861089 0.899645 0.901809 0.914559 0.927411 0.964613 0.974464 1.020771 1.045586 1.059080 1.103293 1.133629 1.153430 1.198024 1.232391 1.312532 1.345094 1.473266 4.665808 4.682059 4.694899 4.714362 4.762306 4.808187 5.332732 5.377266 5.816510 5.839989 5.847471 5.856529 5.859302 5.867562 5.874036 5.880194 5.881242 5.884794 5.891675 5.895133 5.899495 5.905355 5.916784 5.923271 5.925294 5.940443 8.595406 8.612627 8.631035 8.641840 8.716175 8.744781 22.313019 22.507991 22.537664 22.552211 22.614341 22.644714 22.663815 22.759625 142.637814 142.735968 217.459062 217.476288 217.497319 217.512756 217.602659 217.634125</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="240">137.016882 137.016885 137.016868 137.016874 137.016847 137.016875 92.155764 92.155877 15.956707 15.957078 15.955509 15.954674 15.955809 15.954848 15.955714 15.956283 21.397609 21.397533 21.397507 21.397516 21.397449 21.397596 20.480585 20.480705 20.480362 20.480526 20.480475 20.480367 20.496439 20.496478 20.496172 20.496307 20.496285 20.496599 20.496207 20.496371 20.496223 20.496354 20.496317 20.496701 13.065018 13.065460 12.102447 12.102674 12.102599 12.102791 12.105878 12.106225 2.414486 2.752949 1.756645 3.177919 3.148689 3.193382 3.199393 1.609480 1.608922 1.644796 1.547621 1.428524 1.489142 2.162387 1.956909 1.078226 1.383210 1.442107 1.394733 1.580059 1.606393 2.205721 1.463388 2.013043 1.770466 1.868604 1.586788 1.470123 1.221017 2.074684 2.047218 1.902851 2.016540 2.136892 1.746637 2.047092 2.290785 2.303959 2.401268 2.409729 2.288439 2.497489 2.475117 1.149717 1.246520 3.164467 3.091624 2.224234 1.609296 1.684129 1.951169 2.056972 2.282747 1.823303 1.764054 1.332737 1.249447 1.520155 1.394334 1.171092 1.299701 1.314486 1.351000 1.408835 1.459321 1.433248 0.889014 1.237951 1.755199 1.442404 1.571220 1.494099 1.423093 1.744323 1.932809 1.696043 1.751254 1.589796 1.895625 1.790988 2.304421 1.947817 1.825104 1.965461 1.883699 1.954956 2.263013 1.845463 2.006122 1.867219 2.095654 2.077849 2.243730 2.200784 2.158018 1.967009 2.308161 2.519260 3.141236 3.125838 2.977566 2.449840 3.148126 3.006492 3.251899 2.970997 2.374697 2.681882 3.117805 2.929253 3.066201 3.084158 3.076857 3.114176 3.179313 3.095327 3.269623 3.289960 3.140038 2.839204 3.206034 2.912633 3.332508 3.465413 3.566877 3.334296 3.361191 3.000607 3.205707 3.029042 3.138412 3.410914 3.069151 3.094592 3.274263 3.174390 2.782250 2.702057 2.625933 2.934719 2.761162 2.727521 2.839731 2.912375 9.755394 9.868919 9.775680 9.925989 9.952682 10.605335 20.815419 21.450336 16.536242 16.513205 16.503265 16.509026 16.511981 16.518935 16.509981 16.725965 16.571479 16.651038 16.592997 16.553581 16.503628 16.498035 16.480417 16.491458 16.523324 16.481855 34.729405 34.726637 34.736243 34.750890 34.803193 34.811559 57.407545 57.413587 57.406030 57.402387 57.397044 57.384035 57.395749 57.381705 369.670228 369.779123 561.679123 561.697445 561.719184 561.736725 561.836976 561.869531</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.636494666207D+03</scalar>
               </module>
            </module>
         </module>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="240">0.74386 1.22398 0.97472 1.01155 1.08096 0.95998 1.78961 1.79742 1.80007 0.22843 0.22794 0.22762 0.75288 0.85170 0.88716 0.78813 0.91912 0.94548 0.74386 1.22399 0.97469 1.01159 1.08155 0.95686 1.79261 1.79732 1.79713 0.22815 0.22789 0.22789 0.79193 0.85123 0.84897 0.83000 0.90933 0.90451 0.74385 1.22399 0.97461 1.01166 1.07931 0.95950 1.80050 1.80083 1.78588 0.22756 0.22758 0.22877 0.89273 0.89646 0.70446 0.95381 0.96480 0.73998 0.74386 1.22399 0.97468 1.01166 1.08112 0.95776 1.79790 1.80049 1.78868 0.22778 0.22754 0.22852 0.85925 0.89294 0.74078 0.91668 0.94860 0.77778 0.74386 1.22399 0.97467 1.01167 1.08117 0.95872 1.79618 1.79923 1.79169 0.22794 0.22766 0.22829 0.83709 0.87674 0.77937 0.89314 0.92705 0.82424 0.74385 1.22400 0.97459 1.01171 1.07957 0.95674 1.80054 1.78626 1.80040 0.22772 0.22879 0.22766 0.89132 0.70867 0.89063 0.96607 0.74629 0.95531 0.74970 1.22035 0.89821 1.08249 0.88509 0.39484 1.97020 1.97575 1.97096 0.01026 0.00878 0.01014 0.40541 0.45782 0.40861 0.21805 0.24638 0.22110 0.74971 1.22034 0.89832 1.08228 0.88168 0.41615 1.97513 1.97124 1.97081 0.00891 0.01020 0.00987 0.45229 0.41066 0.41162 0.24928 0.23592 0.21277 1.17435 0.81412 0.68323 0.89889 0.86584 0.86138 0.91464 0.23667 0.24696 0.33775 1.17428 0.81412 0.71865 0.70050 0.84182 0.89551 0.92496 0.04867 0.18659 0.22281 1.17440 0.81398 0.75267 0.39731 0.87377 0.79576 0.91192 -0.12102 0.15208 -0.24955 1.17440 0.81404 0.75384 0.55591 0.90504 0.78002 0.92459 0.08233 0.21492 0.20573 1.17438 0.81404 0.75040 0.55881 0.91073 0.79294 0.91021 0.11065 0.23408 0.12570 1.17442 0.81413 0.75702 0.52266 0.90616 0.77697 0.91873 0.06487 0.22680 0.05596 1.17442 0.81414 0.75630 0.52603 0.90066 0.77494 0.92734 0.01826 0.20039 0.13291 1.17443 0.81416 0.75653 0.53787 0.92341 0.77550 0.90120 0.14832 0.20976 -0.00748 0.49542 0.12992 0.50951 0.21677 0.50697 0.23014 0.51491 0.23722 0.51587 0.25705 0.51529 0.25253 0.51555 0.25387 0.51519 0.25065</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl Cl Cl Cl Cl Si Si C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.210598 -0.199500 -0.216274 -0.199994 -0.202697 -0.220116 0.865863 0.832820 -1.033834 -0.527916 0.498686 -0.410804 -0.381963 -0.217728 -0.225383 -0.233706 0.374663 0.273721 0.262894 0.247872 0.227077 0.232178 0.230578 0.234160</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.40156691e+00 5.26262511e-01 2.87641969e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.5624 1.3376 0.7311</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8749</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-156.3599 -163.6708 -150.4670</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5693 0.6463 0.6220</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.4727 -6.8382 6.3655 -0.5693 0.6463 0.6220</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">433.8591 76.0798 36.9619 120.7772 8.0847 11.6238 137.7097 30.8343 8.2060 8.7046</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6030.5275 -2833.5012 -1429.1248 131.0763 63.4381 208.7396 -185.4904 29.4071 -181.5705 -1569.1519 -1250.4341 -714.0746 -42.0720 11.3669 71.4316</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">-3647.9673739</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.434E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.119E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.3514243,-5.0840474,4.7326231,-0.4232902,0.4805036,0.4624374</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H8Cl6Si2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4015669 0.5262625 0.287642</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.74015923"
                        y3="-2.66891051"
                        z3="0.11513331">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000049887 0.000008354 0.000044295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000040225 0.000007098 -0.000015209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000067751 0.000000852 -0.000062990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000109277 0.000021774 0.000281382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000112020 -0.000008033 0.000140943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003403 0.000039692 0.000041764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000064923 -0.000219818 -0.000047177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000025515 -0.000082842 -0.000456856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000201784 0.000255572 -0.000017084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004069 -0.000024201 0.000195987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000195721 0.000121358 -0.000153211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000088078 -0.000156157 -0.000049141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005747 0.000035102 0.000194388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000186776 0.000037232 -0.000064531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000165192 -0.000014488 -0.000049496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000068786 0.000097319 0.000156000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006105 -0.000033625 0.000075327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000129228 0.000027182 -0.000098949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000090720 -0.000105272 -0.000057140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003953 0.000044069 0.000060317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000080233 -0.000035987 -0.000090047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000009898 0.000023285 0.000031864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000027801 -0.000012829 -0.000028708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008030 -0.000025636 -0.000031725</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.69464225"
                        y3="-2.71546433"
                        z3="0.6706522"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-0.58510382"
                        y3="-1.70541657"
                        z3="-2.47925357"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-3.66776259"
                        y3="0.7432747"
                        z3="-1.64929175"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-3.90112715"
                        y3="0.30148119"
                        z3="1.88120164"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-2.42212558"
                        y3="3.17094626"
                        z3="0.56473637"/>
                  <atom elementType="Si"
                        id="a7"
                        x3="-0.88889641"
                        y3="-1.61682508"
                        z3="-0.32755885"/>
                  <atom elementType="Si"
                        id="a8"
                        x3="-2.66642911"
                        y3="1.02433564"
                        z3="0.25376568"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.93509493"
                        y3="0.20746116"
                        z3="0.26331234"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.12648678"
                        y3="1.09337257"
                        z3="-0.48976283"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.56458391"
                        y3="0.68242521"
                        z3="-0.1895198"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3978337"
                        y3="0.14092772"
                        z3="-1.19938584"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.09808506"
                        y3="0.86821027"
                        z3="1.11249341"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.73343045"
                        y3="-0.22220183"
                        z3="-0.91008149"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.42978078"
                        y3="0.5055614"
                        z3="1.40384464"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.25174193"
                        y3="-0.04523184"
                        z3="0.39191935"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.65903282"
                        y3="0.16226206"
                        z3="1.33796839"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.06853617"
                        y3="1.06426511"
                        z3="-1.57659204"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.0229758"
                        y3="2.13998885"
                        z3="-0.16281409"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.00287826"
                        y3="-0.00193805"
                        z3="-2.21187751"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.47420845"
                        y3="1.31033872"
                        z3="1.90104503"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.36471819"
                        y3="-0.64392389"
                        z3="-1.6998333"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.82899357"
                        y3="0.65606247"
                        z3="2.41295453"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.28586026"
                        y3="-0.32820122"
                        z3="0.61684418"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.9745999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H8Cl6Si2/c9-15(10,11)8(16(12,13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,10,11,9,1,2,3,4,5,6,7,8/E:(2,3)(4,5)(9,10,11,12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:24ClClClClClClSiSiCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;s7s8;s9;s10;s11;s11;s12;s13;s14s15;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000074722</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H8Cl6Si2)]</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="-2.74016"
                        y3="-2.66891"
                        z3="0.11513"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.69464"
                        y3="-2.71546"
                        z3="0.67065"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-0.5851"
                        y3="-1.70542"
                        z3="-2.47925"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-3.66776"
                        y3="0.74328"
                        z3="-1.64929"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-3.90113"
                        y3="0.30148"
                        z3="1.8812"/>
                  <atom elementType="Cl"
                        id="a6"
                        x3="-2.42213"
                        y3="3.17095"
                        z3="0.56474"/>
                  <atom elementType="Si"
                        id="a7"
                        x3="-0.8889"
                        y3="-1.61683"
                        z3="-0.32756"/>
                  <atom elementType="Si"
                        id="a8"
                        x3="-2.66643"
                        y3="1.02434"
                        z3="0.25377"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9351"
                        y3="0.20746"
                        z3="0.26331"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.12649"
                        y3="1.09337"
                        z3="-0.48976"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.56458"
                        y3="0.68243"
                        z3="-0.18952"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.39783"
                        y3="0.14093"
                        z3="-1.19939"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.09809"
                        y3="0.86821"
                        z3="1.11249"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.73343"
                        y3="-0.2222"
                        z3="-0.91008"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.42978"
                        y3="0.50556"
                        z3="1.40385"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.25174"
                        y3="-0.04523"
                        z3="0.39192"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.65903"
                        y3="0.16226"
                        z3="1.33797"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.06854"
                        y3="1.06427"
                        z3="-1.57659"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.02298"
                        y3="2.13999"
                        z3="-0.16281"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.00288"
                        y3="-0.00194"
                        z3="-2.21188"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.47421"
                        y3="1.31034"
                        z3="1.90105"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.36472"
                        y3="-0.64392"
                        z3="-1.69983"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.82899"
                        y3="0.65606"
                        z3="2.41296"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.28586"
                        y3="-0.3282"
                        z3="0.61684"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <formula concise="C 8 H 8 Cl 6 Si 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.9745999999999</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/C8H8Cl6Si2/c9-15(10,11)8(16(12,13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,10,11,9,1,2,3,4,5,6,7,8/E:(2,3)(4,5)(9,10,11,12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:24ClClClClClClSiSiCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;s7s8;s9;s10;s11;s11;s12;s13;s14s15;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11052.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=000074722-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000074722</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">35 35 35 35 35 35 28 28 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 27.9769284 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000470 0.000121 0.070240 0.032358</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 YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.251638e-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">2227.0468617471</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.740159"
                                 y3="-2.668911"
                                 z3="0.115133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.694642"
                                 y3="-2.715464"
                                 z3="0.670652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-0.585104"
                                 y3="-1.705417"
                                 z3="-2.479254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-3.667763"
                                 y3="0.743275"
                                 z3="-1.649292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-3.901127"
                                 y3="0.301481"
                                 z3="1.881202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="-2.422126"
                                 y3="3.170946"
                                 z3="0.564736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a7"
                                 x3="-0.888896"
                                 y3="-1.616825"
                                 z3="-0.327559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a8"
                                 x3="-2.666429"
                                 y3="1.024336"
                                 z3="0.253766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.935095"
                                 y3="0.207461"
                                 z3="0.263312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.126487"
                                 y3="1.093373"
                                 z3="-0.489763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.564584"
                                 y3="0.682425"
                                 z3="-0.18952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.397834"
                                 y3="0.140928"
                                 z3="-1.199386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.098085"
                                 y3="0.86821"
                                 z3="1.112493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.73343"
                                 y3="-0.222202"
                                 z3="-0.910081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.429781"
                                 y3="0.505561"
                                 z3="1.403845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.251742"
                                 y3="-0.045232"
                                 z3="0.391919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.659033"
                                 y3="0.162262"
                                 z3="1.337968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.068536"
                                 y3="1.064265"
                                 z3="-1.576592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.022976"
                                 y3="2.139989"
                                 z3="-0.162814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.002878"
                                 y3="-0.001938"
                                 z3="-2.211878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.474208"
                                 y3="1.310339"
                                 z3="1.901045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.364718"
                                 y3="-0.643924"
                                 z3="-1.699833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.828994"
                                 y3="0.656062"
                                 z3="2.412955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.28586"
                                 y3="-0.328201"
                                 z3="0.616844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 8 Cl 6 Si 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.9745999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8Cl6Si2/c9-15(10,11)8(16(12,13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,10,11,9,1,2,3,4,5,6,7,8/E:(2,3)(4,5)(9,10,11,12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:24ClClClClClClSiSiCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;s7s8;s9;s10;s11;s11;s12;s13;s14s15;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.479745 0.000000 3.507624 3.546809 0.000000 3.951792 6.031218 4.023396 0.000000 3.645556 5.629252 5.834143 3.565674 0.000000 5.865767 6.661478 6.034852 3.513847 3.486310 0.000000 2.174865 2.170490 2.174840 3.878035 4.199054 5.105853 0.000000 3.696583 5.045463 4.387809 2.168708 2.166921 2.182732 3.236247 0.000000 3.399078 3.371270 3.362033 3.378258 3.379904 3.329318 1.918146 1.914391 0.000000 4.768473 4.022015 3.506802 3.982890 4.740279 3.453072 2.898704 2.891017 1.574458 0.000000 5.463980 3.611419 3.945355 5.432503 5.857218 4.759779 3.365289 4.267889 2.584384 1.525499 0.000000 6.001844 3.815348 3.734297 6.112013 7.013751 5.960298 3.827842 5.342174 3.640375 2.563149 1.416811 0.000000 6.075735 3.873964 5.169498 6.394378 6.074754 5.102444 4.143815 4.843798 3.218366 2.550514 1.419288 2.442043 0.000000 6.996056 4.236662 4.828247 7.500416 8.145672 7.181881 4.863147 6.623186 4.832865 3.862311 2.457936 1.413993 2.820312 0.000000 7.057352 4.288771 6.007178 7.730025 7.349267 6.484844 5.114025 6.225398 4.521263 3.852665 2.459482 2.823948 1.410608 2.444605 0.000000 7.473084 4.456545 5.864719 8.216255 8.295025 7.410410 5.423441 7.001725 5.194581 4.369384 2.844007 2.450282 2.447824 1.412505 1.415269 0.000000 3.720477 3.249470 4.250279 4.279457 3.290237 3.571913 2.447850 2.438915 1.110468 2.196499 2.747410 3.972789 2.854978 4.949269 4.103729 5.005374 0.000000 4.892454 4.463059 2.958510 3.614243 5.217943 3.816121 3.069416 3.178184 2.206872 1.104572 2.176431 2.660417 3.458882 4.068683 4.629619 4.875533 3.107564 0.000000 5.530448 4.978460 4.524271 4.176709 4.753753 2.710742 3.858835 2.899321 2.179039 1.106634 2.155354 3.306213 2.782576 4.499882 4.128838 4.832818 2.562873 1.777084 0.000000 5.918118 4.169375 3.109820 5.747001 7.190455 6.112073 3.810627 5.379133 3.847350 2.772405 2.179538 1.096148 3.437683 2.176695 3.920084 3.440788 4.440061 2.414774 3.590348 0.000000 6.065048 4.281201 5.702856 6.274259 5.469224 4.519845 4.372554 4.465445 3.115004 2.753069 2.184698 3.439953 1.098415 3.918571 2.172358 3.439437 2.487138 3.812423 2.681304 4.349448 0.000000 7.607493 4.835280 5.122012 8.151541 9.057693 8.108191 5.516351 7.485764 5.715489 4.737623 3.446882 2.176022 3.915782 1.095483 3.439221 2.178674 5.925896 4.752561 5.418898 2.500525 5.014032 0.000000 7.712924 4.922090 6.999611 8.527064 7.756498 6.986920 5.910577 6.854797 5.245832 4.724994 3.449801 3.919514 2.175374 3.438466 1.095593 2.180623 4.641317 5.592303 4.865624 5.015650 2.497028 4.346492 0.000000 8.375417 5.175056 6.778699 9.297892 9.294936 8.465211 6.378092 8.074657 6.253975 5.464850 3.939477 3.443758 3.440781 2.180086 2.181641 1.095474 6.008521 5.951443 5.906231 4.345813 4.343118 2.513001 2.513413 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H8Cl6Si2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.464017"
                                 y3="-2.678628"
                                 z3="-0.831359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.898624"
                                 y3="-1.946318"
                                 z3="-1.346138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-0.575568"
                                 y3="-2.014447"
                                 z3="1.943958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="2.930088"
                                 y3="-0.051599"
                                 z3="1.731064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="3.211471"
                                 y3="0.371224"
                                 z3="-1.798252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a6"
                                 x3="2.230892"
                                 y3="3.04145"
                                 z3="0.217364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a7"
                                 x3="-0.180215"
                                 y3="-1.446743"
                                 z3="-0.117919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a8"
                                 x3="2.068721"
                                 y3="0.878677"
                                 z3="-0.028461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.219259"
                                 y3="0.426144"
                                 z3="-0.227454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.690916"
                                 y3="1.275788"
                                 z3="0.736186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.167484"
                                 y3="1.227459"
                                 z3="0.355977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.12264"
                                 y3="0.614177"
                                 z3="1.203867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.609046"
                                 y3="1.829623"
                                 z3="-0.851001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.490201"
                                 y3="0.58952"
                                 z3="0.845335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.972611"
                                 y3="1.805213"
                                 z3="-1.211431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.918443"
                                 y3="1.180489"
                                 z3="-0.364018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.019901"
                                 y3="0.704056"
                                 z3="-1.275646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.545361"
                                 y3="0.939257"
                                 z3="1.778126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.341367"
                                 y3="2.324457"
                                 z3="0.683761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.79854"
                                 y3="0.151133"
                                 z3="2.143064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.886002"
                                 y3="2.331806"
                                 z3="-1.507914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.21686"
                                 y3="0.107799"
                                 z3="1.508656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.299632"
                                 y3="2.275452"
                                 z3="-2.145378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.977605"
                                 y3="1.159912"
                                 z3="-0.642971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 8 Cl 6 Si 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.9745999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H8Cl6Si2/c9-15(10,11)8(16(12,13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,10,11,9,1,2,3,4,5,6,7,8/E:(2,3)(4,5)(9,10,11,12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:24ClClClClClClSiSiCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;s7s8;s9;s10;s11;s11;s12;s13;s14s15;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3124411 0.1827440 0.1513187</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= 10440 NPrTT= 46712 LenC2= 8331 LenP2D= 23532.</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= 240 RedAO= T EigKep= 1.06D-03 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 229 229 229 231 231 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.65750907783</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3646.91055801088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.746951066955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.79072005504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.880162044160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.91759439536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126874340323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.95221476585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034620370483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96257040800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010355642153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96630498369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003734575692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96677201778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000467034095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96696940298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197385190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96698553702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016134041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96698746180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001924784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96724783411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000260372313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96724826625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000432132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96724797979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000286451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96724838234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000402546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96724838829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96724838867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3647.96724838862</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">-3647.96724838868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-3647.96724839</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">3.636495103891e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.310535978092e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.593850566889e+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=425390962.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194662 IEndB=      194662 NGot=   939524096 MDV=   521131775</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521131775 LenY=   521073734</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=  28920 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523612 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=425203913.</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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 1.82D-14 1.33D-09 XBig12= 3.79D+02 5.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 1.82D-14 1.33D-09 XBig12= 8.64D+01 1.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 1.82D-14 1.33D-09 XBig12= 3.54D-01 7.90D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 1.82D-14 1.33D-09 XBig12= 5.58D-04 2.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.82D-14 1.33D-09 XBig12= 4.64D-07 6.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.82D-14 1.33D-09 XBig12= 6.69D-11 6.61D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.82D-14 1.33D-09 XBig12= 1.45D-14 1.61D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 369 with 75 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 183.60 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">226.352 -3.545 156.149 0.668 -12.440 168.313</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">384.989 -4.085 278.287 2.418 -40.435 363.428</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">PT1628.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  6 14:08:19 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-100.73553 -100.73443 -100.73414 -100.73326 -100.73080 -100.72991 -65.60464 -65.60322 -9.97703 -9.95222 -9.93926 -9.92508 -9.92376 -9.92304 -9.92255 -9.92225 -9.21469 -9.21364 -9.21336 -9.21250 -9.21006 -9.20908 -7.03844 -7.03728 -7.03721 -7.03622 -7.03379 -7.03299 -7.02761 -7.02752 -7.02664 -7.02652 -7.02631 -7.02605 -7.02541 -7.02537 -7.02294 -7.02291 -7.02205 -7.02173 -5.22083 -5.21909 -3.63279 -3.63273 -3.63108 -3.63098 -3.62890 -3.62720 -0.81564 -0.80565 -0.79869 -0.77874 -0.77741 -0.77519 -0.77252 -0.75362 -0.69274 -0.69042 -0.62119 -0.56535 -0.54749 -0.52540 -0.50088 -0.48118 -0.44954 -0.43462 -0.42571 -0.41787 -0.40778 -0.39686 -0.39258 -0.38743 -0.38698 -0.37954 -0.36633 -0.35595 -0.34263 -0.32699 -0.32448 -0.32349 -0.32096 -0.31997 -0.31565 -0.31433 -0.31049 -0.30851 -0.30362 -0.30082 -0.30023 -0.29509 -0.29379 -0.24331 -0.23892</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.12467 -0.11341 -0.07124 -0.06371 -0.05609 -0.05033 -0.04645 -0.03459 0.00328 0.04063 0.06622 0.07662 0.08045 0.09407 0.11575 0.12218 0.13145 0.14237 0.14321 0.15327 0.16686 0.19599 0.21480 0.22359 0.23736 0.24742 0.25646 0.27066 0.27651 0.28397 0.28867 0.29505 0.30845 0.31334 0.32816 0.33099 0.33939 0.35295 0.35775 0.36370 0.36834 0.37695 0.38520 0.39140 0.39974 0.41770 0.42877 0.44076 0.45777 0.47123 0.48188 0.49607 0.52322 0.55670 0.56614 0.57268 0.58854 0.59164 0.60160 0.60572 0.61245 0.62829 0.63588 0.66015 0.66854 0.67585 0.68158 0.68757 0.69548 0.71127 0.71556 0.72356 0.72734 0.73514 0.73759 0.74506 0.75285 0.77286 0.80496 0.82350 0.84873 0.86108 0.89964 0.90182 0.91456 0.92742 0.96461 0.97447 1.02075 1.04558 1.05908 1.10330 1.13363 1.15344 1.19804 1.23240 1.31253 1.34509 1.47328 4.66582 4.68206 4.69490 4.71436 4.76230 4.80818 5.33274 5.37727 5.81650 5.84001 5.84747 5.85655 5.85931 5.86758 5.87403 5.88022 5.88127 5.88480 5.89168 5.89514 5.89952 5.90536 5.91680 5.92329 5.92531 5.94045 8.59541 8.61264 8.63103 8.64186 8.71618 8.74479 22.31302 22.50799 22.53766 22.55221 22.61434 22.64471 22.66382 22.75962 142.63782 142.73597 217.45907 217.47630 217.49732 217.51277 217.60266 217.63413</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl Cl Cl Cl Cl Cl Si Si C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.210653 -0.199501 -0.216374 -0.200131 -0.202701 -0.220159 0.866125 0.833025 -1.033935 -0.527995 0.498872 -0.410851 -0.382075 -0.217805 -0.225398 -0.233658 0.374649 0.273730 0.262899 0.247909 0.227077 0.232223 0.230591 0.234137</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl Cl Cl Cl Cl Si Si C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.210653 -0.199501 -0.216374 -0.200131 -0.202701 -0.220159 0.866125 0.833025 -0.659287 0.008635 0.498872 -0.162942 -0.154999 0.014418 0.005194 0.000478</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.27080177e+00 8.32225125e-01 -1.31148142e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.26352178e+02 -3.54499149e+00 1.56149310e+02 6.68397139e-01 -1.24401572e+01 1.68313484e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.0826 -5.9633 -4.6923 -0.0037 -0.0024 -0.0012 20.3037 25.0970 32.9403</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">20.0987 24.9247 32.9138 50.3521 57.5775 82.8610 92.1431 99.8727 109.6830 115.5320 138.1350 151.1312 157.7668 160.9987 170.8208 200.3308 229.3461 270.4914 333.4385 350.8776 393.8510 402.5833 426.7749 487.3791 495.7361 510.1924 534.0469 547.8198 571.0930 616.2888 653.3299 704.5017 757.0375 768.2981 826.4746 853.5978 912.5598 943.7128 964.9269 978.7505 990.4079 999.8812 1027.7054 1079.5041 1136.8379 1158.2398 1175.7118 1191.8857 1212.9465 1267.4801 1321.6800 1341.8031 1385.9225 1442.7814 1469.7119 1485.1629 1594.8723 1613.8937 2997.0087 2999.6394 3066.4827 3106.9677 3128.4717 3138.7503 3150.4612 3167.5297</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">12.0979 6.9891 21.8009 5.3899 7.5729 18.2320 18.6582 16.4654 12.4069 23.3089 8.9619 12.7520 20.7341 26.6005 24.7805 7.5637 17.5299 18.8833 2.3083 5.4155 11.9469 2.8261 8.7435 4.2739 16.8585 20.7420 26.1517 8.4988 6.8208 6.3627 5.4864 1.8531 1.8213 5.2764 3.2866 1.2552 1.4818 1.7485 5.6968 1.4047 5.9800 1.3270 2.2077 1.5466 1.1385 1.1612 1.0528 1.1235 2.7840 1.2193 1.2642 1.2658 7.0219 2.1285 1.1322 2.1357 5.9936 6.0653 1.0721 1.0700 1.1005 1.0889 1.0861 1.0908 1.0958 1.1015</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0029 0.0026 0.0139 0.0081 0.0148 0.0738 0.0933 0.0968 0.0879 0.1833 0.1008 0.1716 0.3041 0.4062 0.4260 0.1788 0.5433 0.8140 0.1512 0.3928 1.0919 0.2699 0.9383 0.5982 2.4410 3.1810 4.3945 1.5027 1.3107 1.4238 1.3798 0.5419 0.6150 1.8350 1.3227 0.5388 0.7270 0.9175 3.1251 0.7928 3.4561 0.7817 1.3738 1.0619 0.8669 0.9178 0.8574 0.9404 2.4133 1.1541 1.3011 1.3428 7.9467 2.6105 1.4409 2.7754 8.9823 9.3080 5.6734 5.6724 6.0968 6.1932 6.2630 6.3317 6.4080 6.5113</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.1503 0.0680 0.1208 0.0210 0.6662 0.6039 0.5226 1.4952 0.0946 0.4572 2.5147 4.7151 6.9523 11.8020 2.4694 7.2176 12.1098 2.3050 1.6376 4.1555 69.1153 0.8372 28.8711 57.9027 47.3776 3.1848 100.1712 134.4304 41.0583 0.1207 87.2037 38.8851 106.3891 83.5645 16.0347 0.5757 3.0795 11.5049 33.1925 0.2489 1.5444 0.1106 4.1479 6.7263 7.6484 21.1603 0.3726 0.4139 1.3945 2.2172 1.4416 0.0391 0.1630 8.6053 20.2526 11.2392 1.9328 2.9550 4.0322 3.0886 3.5106 10.9272 1.4157 7.8836 27.9522 21.7280</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">17 17 17 17 17 17 14 14 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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               <property>
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                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.9745999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H8Cl6Si2/c9-15(10,11)8(16(12,13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,15,12,13,10,11,9,1,2,3,4,5,6,7,8/E:(2,3)(4,5)(9,10,11,12,13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:24ClClClClClClSiSiCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s1s2s3;s4s5s6;s7s8;s9;s10;s11;s11;s12;s13;s14s15;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
