<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000285799</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="3.06097"
                        y3="-1.05041"
                        z3="0.29955"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.0347"
                        y3="-1.97735"
                        z3="-0.90893"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.63679"
                        y3="1.18228"
                        z3="0.65418"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.28038"
                        y3="-0.14373"
                        z3="0.11567"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.18962"
                        y3="-0.02675"
                        z3="0.06751"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.6532"
                        y3="0.6449"
                        z3="1.35022"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0213"
                        y3="1.98461"
                        z3="-0.52693"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.21342"
                        y3="1.13754"
                        z3="-0.94774"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.00598"
                        y3="-0.92566"
                        z3="-0.34187"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.23139"
                        y3="0.04966"
                        z3="-1.05924"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.97091"
                        y3="-0.9245"
                        z3="1.23416"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.31123"
                        y3="1.76778"
                        z3="1.28773"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.30575"
                        y3="1.43954"
                        z3="1.73917"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.46616"
                        y3="-0.04883"
                        z3="2.18193"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.27832"
                        y3="2.9923"
                        z3="-0.19932"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.7307"
                        y3="2.12283"
                        z3="-1.35695"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.14961"
                        y3="0.78403"
                        z3="-1.98976"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.14675"
                        y3="1.72097"
                        z3="-0.87529"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.76265"
                        y3="0.58507"
                        z3="-1.89436"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.57203"
                        y3="-0.91918"
                        z3="-1.45185"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.12119"
                        y3="0.61636"
                        z3="-0.7623"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.28722"
                        y3="-1.91732"
                        z3="0.88459"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.31884"
                        y3="-1.0816"
                        z3="2.10156"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.8674"
                        y3="-0.40272"
                        z3="1.58807"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <formula concise="C9H13IO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.0001699999999</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/C9H13IO/c1-8(2)6-3-4-9(10,5-6)7(8)11/h6H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,6,3,9,4,5,1,2/E:(1,2)/CRV:7.3,11.1/rA:24IO1CCCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s3;s5s7;s2s4s5;s4;s4;s3;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/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-17390.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=000285799.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000285799</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">127 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">126.9004000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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">5 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">5 9 4 6 7 12 9 10 11 6 8 9 13 14 8 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">2.1456 1.1955 1.5692 1.5612 1.5549 1.095 1.5636 1.5239 1.5289 1.5441 1.5449 1.5508 1.0993 1.0991 1.5554 1.1011 1.1006 1.1022 1.1031 1.0972 1.0995 1.0959 1.0991 1.0965 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">4 4 4 6 6 7 3 3 3 9 9 10 1 1 1 6 6 8 3 3 3 5 5 13 3 3 3 8 8 15 5 5 5 7 7 17 2 2 4 4 4 4 19 19 20 4 4 4 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 7 12 7 12 12 9 10 11 10 11 11 6 8 9 8 9 9 5 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 4 5 5 19 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">101.5962 109.7374 113.4381 100.9064 115.7864 114.0421 100.878 114.4117 111.4516 110.2734 109.0752 110.303 114.8778 114.656 115.1131 102.9115 101.747 105.9755 93.808 113.5406 114.4583 113.7106 114.4059 106.8292 103.8119 110.7277 112.4902 111.2773 112.0889 106.549 102.7329 112.2511 111.6215 112.6124 111.461 106.3032 127.3334 127.5077 105.1437 112.4671 110.906 111.3094 106.8928 107.5035 107.5095 111.0155 112.5388 111.2573 107.058 107.298 107.41</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">6 6 6 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 6 6 6 12 12 12 3 3 10 10 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 1 1 1 8 8 8 9 9 9 1 1 1 6 6 6 9 9 9 1 1 6 6 8 8 3 3 3 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">9 10 11 9 10 11 9 10 11 5 13 14 5 13 14 5 13 14 8 15 16 8 15 16 8 15 16 2 5 2 5 2 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 3 13 14 3 13 14 3 13 14 7 17 18 7 17 18 7 17 18 2 4 2 4 2 4 5 17 18 5 17 18 5 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-38.4801 -156.82 77.1824 67.7101 -50.6298 -176.6275 -163.4383 78.2218 -47.7758 57.6154 175.5581 -61.4109 -55.3781 62.5646 -174.4044 -179.0115 -61.0688 61.9622 -70.3015 170.1881 51.0912 36.3543 -83.1561 157.747 161.1786 41.6683 -77.4287 -174.8742 3.7855 -53.5667 125.0931 67.7067 -113.6336 54.8623 174.504 -65.8457 -58.0041 61.6376 -178.7122 -178.5435 -58.9018 60.7484 -171.5333 -51.5556 69.0449 -61.0202 58.9575 179.5579 60.2351 -179.7872 -59.1867 -179.4447 62.7532 -60.3755 55.2404 -62.5616 174.3097 -54.3975 -172.1996 64.6717 -159.6219 79.1562 -40.0811 -34.163 -155.3849 85.3778 72.2698 -48.9521 -168.1894 -23.9409 157.4025 -148.8312 32.5122 103.8957 -74.7609 -1.7303 119.2443 -121.3827 117.4044 -121.621 -2.2479 -123.3911 -2.4165 116.9565</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">144</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= 4186 NPrTT= 20556 LenC2= 4138 LenP2D= 15072.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 137 RedAO= T EigKep= 1.78D-03 NBF= 137</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137</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 9 out of a maximum of 144</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">0.00139 0.00378 0.00424 0.00762 0.01719 0.02088 0.02336 0.03071 0.03947 0.04257 0.04664 0.04840 0.05167 0.05358 0.05408 0.05451 0.05465 0.05512 0.05750 0.05760 0.05815 0.06327 0.06668 0.06704 0.06910 0.07235 0.07846 0.08418 0.09413 0.10529 0.10799 0.12357 0.13509 0.14026 0.15668 0.15915 0.16003 0.16020 0.16057 0.16596 0.17833 0.22280 0.23452 0.24056 0.24662 0.25002 0.25839 0.27396 0.27639 0.28589 0.30055 0.30661 0.33334 0.33506 0.33584 0.33720 0.33750 0.33771 0.33784 0.33931 0.34021 0.34136 0.34219 0.34297 0.35722 0.87551</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.66820092D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00187580 0.00000440 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000424 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="160">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="160">4.13575 2.35714 2.97394 2.95665 2.94815 2.08293 2.95110 2.92430 2.94126 2.93731 2.97058 2.91868 2.08430 2.08088 2.97565 2.08692 2.08157 2.08441 2.08357 2.08549 2.08635 2.09000 2.08638 2.08520 2.08969 1.78315 1.93014 1.96862 1.75396 2.01654 1.99058 1.76236 2.02726 1.94675 1.92489 1.90491 1.89235 2.04235 1.98750 1.99794 1.77907 1.77724 1.85201 1.63904 1.97121 2.00824 1.95272 1.97841 1.90409 1.80133 1.91800 1.97351 1.92897 1.96761 1.87461 1.79282 1.94594 1.90450 1.98487 1.95186 1.88262 2.19427 2.24465 1.84386 1.96892 1.91185 1.92576 1.87303 1.88960 1.89251 1.91894 1.96940 1.91004 1.88347 1.89367 1.88659 -0.64500 -2.72641 1.37659 1.20963 -0.87179 -3.05198 -2.82107 1.38070 -0.79949 0.98060 3.00098 -1.08018 -1.00805 1.01233 -3.06883 3.12450 -1.13830 1.06372 -1.19838 3.02713 0.93277 0.67559 -1.38208 2.80674 2.84418 0.78651 -1.30785 -3.07157 0.04141 -0.91795 2.19503 1.15920 -2.01100 1.02842 3.11350 -1.08751 -0.96228 1.12281 -3.07820 -3.04706 -0.96197 1.12020 -2.94131 -0.83775 1.26355 -1.00901 1.09456 -3.08733 1.08827 -3.09135 -0.99005 -3.13234 1.11497 -1.04713 0.97095 -1.06493 3.05615 -0.94047 -2.97635 1.14473 -2.79150 1.35970 -0.71802 -0.57558 -2.70757 1.49790 1.27810 -0.85388 -2.93160 -0.37200 2.79931 -2.59290 0.57841 1.83528 -1.27659 -0.06394 2.04147 -2.10394 1.98603 -2.19174 -0.05396 -2.19905 -0.09365 2.04413</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="160">0.00005 0.00021 0.00001 -0.00005 -0.00002 0.00002 0.00007 0.00002 -0.00005 -0.00006 -0.00006 0.00008 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 0.00004 -0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="160">-0.00029 -0.00007 0.00010 -0.00011 0.00003 0.00001 -0.00002 0.00000 -0.00006 0.00010 0.00020 -0.00008 0.00001 0.00009 -0.00016 0.00002 0.00004 0.00006 0.00001 0.00008 0.00003 0.00004 0.00005 0.00006 0.00003 0.00001 -0.00010 0.00001 0.00007 -0.00008 0.00008 0.00005 -0.00023 0.00010 -0.00001 0.00003 0.00006 -0.00004 -0.00013 0.00012 0.00012 -0.00005 0.00000 -0.00005 0.00005 -0.00007 0.00003 0.00005 -0.00001 0.00001 0.00011 -0.00010 0.00006 -0.00005 -0.00002 -0.00003 0.00011 -0.00025 0.00011 0.00007 -0.00002 0.00000 0.00006 -0.00007 0.00000 0.00007 -0.00011 -0.00003 0.00005 0.00002 0.00000 -0.00003 -0.00001 0.00009 -0.00003 -0.00002 0.00026 0.00035 0.00037 0.00031 0.00040 0.00042 0.00034 0.00043 0.00045 -0.00008 -0.00006 -0.00008 0.00000 0.00002 0.00000 -0.00010 -0.00008 -0.00011 0.00026 0.00013 0.00015 0.00027 0.00014 0.00016 0.00027 0.00014 0.00016 0.00004 -0.00042 -0.00020 -0.00066 -0.00011 -0.00058 0.00206 0.00207 0.00208 0.00214 0.00215 0.00216 0.00207 0.00208 0.00209 0.00210 0.00219 0.00214 0.00223 0.00233 0.00228 0.00228 0.00237 0.00232 -0.00034 -0.00038 -0.00043 -0.00023 -0.00027 -0.00032 -0.00025 -0.00029 -0.00034 0.00039 0.00022 0.00034 0.00034 0.00017 0.00030 0.00033 0.00016 0.00028 -0.00010 0.00038 -0.00009 0.00039 -0.00020 0.00029 -0.00033 -0.00016 -0.00006 -0.00017 0.00000 0.00011 -0.00019 -0.00002 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="160">0.00045 0.00022 -0.00014 -0.00014 -0.00011 0.00005 0.00024 0.00010 -0.00014 -0.00026 -0.00013 0.00026 0.00002 -0.00006 0.00007 0.00001 0.00001 -0.00012 0.00008 -0.00002 0.00001 0.00006 0.00003 0.00001 0.00008 0.00006 0.00006 -0.00021 -0.00002 0.00013 0.00001 -0.00006 0.00001 0.00008 -0.00017 0.00018 -0.00003 0.00004 0.00020 -0.00020 -0.00027 -0.00006 0.00029 0.00016 0.00002 0.00010 -0.00015 -0.00033 0.00018 -0.00003 -0.00010 -0.00011 -0.00004 0.00020 0.00008 0.00006 -0.00024 -0.00003 0.00004 0.00008 0.00008 -0.00001 0.00004 -0.00003 0.00003 0.00005 -0.00006 -0.00005 0.00006 -0.00004 0.00004 -0.00004 0.00003 0.00010 -0.00009 -0.00004 0.00001 0.00025 0.00021 0.00003 0.00027 0.00024 -0.00008 0.00016 0.00012 0.00008 -0.00001 0.00034 0.00000 -0.00008 0.00027 -0.00006 -0.00015 0.00020 -0.00056 -0.00045 -0.00041 -0.00049 -0.00038 -0.00033 -0.00033 -0.00023 -0.00018 -0.00004 0.00008 -0.00015 -0.00003 -0.00017 -0.00006 0.00274 0.00274 0.00269 0.00293 0.00293 0.00288 0.00283 0.00283 0.00278 0.00254 0.00267 0.00261 0.00261 0.00273 0.00267 0.00249 0.00262 0.00256 0.00037 0.00031 0.00046 0.00029 0.00024 0.00038 0.00008 0.00003 0.00017 -0.00048 -0.00044 -0.00037 -0.00050 -0.00046 -0.00039 -0.00058 -0.00053 -0.00047 -0.00013 -0.00025 -0.00001 -0.00013 0.00022 0.00010 0.00058 0.00035 0.00054 0.00042 0.00019 0.00039 0.00063 0.00040 0.00059</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="160">0.00017 0.00015 -0.00004 -0.00025 -0.00008 0.00006 0.00022 0.00010 -0.00020 -0.00015 0.00006 0.00018 0.00003 0.00003 -0.00009 0.00002 0.00005 -0.00005 0.00009 0.00006 0.00003 0.00010 0.00008 0.00007 0.00011 0.00007 -0.00004 -0.00020 0.00005 0.00006 0.00009 -0.00001 -0.00022 0.00018 -0.00017 0.00021 0.00003 0.00001 0.00007 -0.00009 -0.00016 -0.00011 0.00029 0.00011 0.00007 0.00002 -0.00013 -0.00028 0.00017 -0.00002 0.00001 -0.00022 0.00003 0.00014 0.00006 0.00004 -0.00013 -0.00028 0.00015 0.00015 0.00006 -0.00001 0.00010 -0.00010 0.00003 0.00012 -0.00017 -0.00008 0.00011 -0.00001 0.00004 -0.00007 0.00002 0.00018 -0.00012 -0.00006 0.00027 0.00060 0.00058 0.00034 0.00067 0.00065 0.00026 0.00059 0.00058 0.00000 -0.00006 0.00026 0.00001 -0.00006 0.00026 -0.00016 -0.00023 0.00009 -0.00030 -0.00032 -0.00026 -0.00021 -0.00024 -0.00017 -0.00007 -0.00009 -0.00002 0.00000 -0.00035 -0.00034 -0.00069 -0.00028 -0.00063 0.00481 0.00481 0.00477 0.00508 0.00508 0.00504 0.00491 0.00491 0.00487 0.00464 0.00486 0.00475 0.00484 0.00506 0.00495 0.00477 0.00499 0.00488 0.00003 -0.00007 0.00003 0.00006 -0.00003 0.00006 -0.00016 -0.00026 -0.00017 -0.00009 -0.00022 -0.00003 -0.00015 -0.00028 -0.00009 -0.00024 -0.00037 -0.00018 -0.00023 0.00014 -0.00010 0.00027 0.00002 0.00039 0.00025 0.00019 0.00049 0.00026 0.00020 0.00049 0.00045 0.00038 0.00068</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="160">4.13591 2.35729 2.97391 2.95640 2.94807 2.08300 2.95131 2.92440 2.94106 2.93716 2.97064 2.91886 2.08433 2.08091 2.97556 2.08694 2.08162 2.08435 2.08366 2.08555 2.08638 2.09010 2.08646 2.08527 2.08980 1.78322 1.93010 1.96842 1.75400 2.01659 1.99067 1.76235 2.02704 1.94693 1.92471 1.90512 1.89238 2.04235 1.98757 1.99785 1.77892 1.77713 1.85230 1.63915 1.97128 2.00826 1.95259 1.97813 1.90426 1.80131 1.91801 1.97330 1.92899 1.96775 1.87467 1.79285 1.94580 1.90422 1.98502 1.95201 1.88267 2.19426 2.24475 1.84376 1.96895 1.91197 1.92559 1.87296 1.88971 1.89249 1.91898 1.96933 1.91006 1.88366 1.89355 1.88653 -0.64473 -2.72582 1.37717 1.20997 -0.87113 -3.05133 -2.82081 1.38129 -0.79891 0.98060 3.00092 -1.07992 -1.00804 1.01228 -3.06857 3.12434 -1.13853 1.06381 -1.19868 3.02680 0.93251 0.67538 -1.38232 2.80657 2.84411 0.78642 -1.30787 -3.07157 0.04106 -0.91830 2.19434 1.15891 -2.01164 1.03322 3.11832 -1.08274 -0.95720 1.12789 -3.07316 -3.04215 -0.95706 1.12507 -2.93667 -0.83289 1.26830 -1.00416 1.09962 -3.08237 1.09305 -3.08636 -0.98516 -3.13230 1.11491 -1.04711 0.97101 -1.06496 3.05621 -0.94063 -2.97661 1.14457 -2.79159 1.35948 -0.71804 -0.57574 -2.70785 1.49781 1.27785 -0.85425 -2.93178 -0.37223 2.79945 -2.59300 0.57868 1.83530 -1.27620 -0.06369 2.04165 -2.10346 1.98629 -2.19155 -0.05347 -2.19861 -0.09326 2.04482</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">0.000206 0.000025 0.008932 0.001876</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">-4.619321e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">5 9 4 6 7 12 9 10 11 6 8 9 13 14 8 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">2.1885 1.2473 1.5737 1.5646 1.5601 1.1022 1.5617 1.5475 1.5564 1.5544 1.572 1.5445 1.103 1.1012 1.5746 1.1043 1.1015 1.103 1.1026 1.1036 1.104 1.106 1.1041 1.1034 1.1058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0002|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">4 4 4 6 6 7 3 3 3 9 9 10 1 1 1 6 6 8 3 3 3 5 5 13 3 3 3 8 8 15 5 5 5 7 7 17 2 2 4 4 4 4 19 19 20 4 4 4 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 7 12 7 12 12 9 10 11 10 11 11 6 8 9 8 9 9 5 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 4 5 5 19 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">102.1667 110.589 112.7934 100.4944 115.539 114.0517 100.9756 116.1537 111.5406 110.288 109.143 108.4238 117.0179 113.8754 114.4736 101.9333 101.8285 106.1126 93.9101 112.9419 115.0634 111.8825 113.3546 109.0962 103.2084 109.8933 113.074 110.5217 112.7358 107.4074 102.7208 111.494 109.1197 113.7248 111.8335 107.866 125.7224 128.6087 105.6454 112.8106 109.5411 110.3379 107.3168 108.2663 108.4326 109.9471 112.8381 109.4371 107.9151 108.4994 108.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">6 6 6 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 6 6 6 12 12 12 3 3 10 10 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 1 1 1 8 8 8 9 9 9 1 1 1 6 6 6 9 9 9 1 1 6 6 8 8 3 3 3 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">9 10 11 9 10 11 9 10 11 5 13 14 5 13 14 5 13 14 8 15 16 8 15 16 8 15 16 2 5 2 5 2 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 3 13 14 3 13 14 3 13 14 7 17 18 7 17 18 7 17 18 2 4 2 4 2 4 5 17 18 5 17 18 5 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-36.9555 -156.2121 78.8726 69.3064 -49.9501 -174.8655 -161.6354 79.108 -45.8073 56.1843 171.9437 -61.8898 -57.757 58.0024 -175.8311 179.0208 -65.2198 60.9467 -68.6622 173.4417 53.4438 38.7085 -79.1876 160.8146 162.9596 45.0635 -74.9344 -175.9883 2.3726 -52.5949 125.766 66.417 -115.222 58.9238 178.3906 -62.3096 -55.1345 64.3322 -176.368 -174.5836 -55.1168 64.1829 -168.5248 -47.9995 72.3962 -57.8118 62.7135 -176.8908 62.3535 -177.1212 -56.7255 -179.4696 63.8832 -59.9964 55.6312 -61.016 175.1044 -53.8848 -170.532 65.5884 -159.9413 77.9051 -41.1392 -32.9785 -155.1321 85.8236 73.2297 -48.9239 -167.9682 -21.3142 160.3887 -148.5624 33.1405 105.1538 -73.1433 -3.6637 116.9673 -120.547 113.7914 -125.5776 -3.0919 -125.9965 -5.3655</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="I"
                                 id="a1"
                                 x3="3.060968"
                                 y3="-1.050407"
                                 z3="0.299547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.034703"
                                 y3="-1.977353"
                                 z3="-0.908925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.636788"
                                 y3="1.182284"
                                 z3="0.654175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.280376"
                                 y3="-0.14373"
                                 z3="0.115668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.189617"
                                 y3="-0.026754"
                                 z3="0.06751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.653199"
                                 y3="0.644897"
                                 z3="1.350215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.021296"
                                 y3="1.984612"
                                 z3="-0.526929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.213421"
                                 y3="1.137536"
                                 z3="-0.947739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.005981"
                                 y3="-0.925661"
                                 z3="-0.341866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.23139"
                                 y3="0.04966"
                                 z3="-1.059244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.970907"
                                 y3="-0.924499"
                                 z3="1.23416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.311232"
                                 y3="1.76778"
                                 z3="1.287733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.305755"
                                 y3="1.439537"
                                 z3="1.739167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.466161"
                                 y3="-0.048833"
                                 z3="2.18193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.278324"
                                 y3="2.992297"
                                 z3="-0.19932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.730704"
                                 y3="2.122828"
                                 z3="-1.356946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.149608"
                                 y3="0.784031"
                                 z3="-1.989763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.146752"
                                 y3="1.720965"
                                 z3="-0.875288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.762649"
                                 y3="0.585073"
                                 z3="-1.894363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.572034"
                                 y3="-0.91918"
                                 z3="-1.451847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.121185"
                                 y3="0.616363"
                                 z3="-0.762296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.287223"
                                 y3="-1.917323"
                                 z3="0.884592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.31884"
                                 y3="-1.081598"
                                 z3="2.101562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.867402"
                                 y3="-0.402724"
                                 z3="1.588066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C9H13IO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.0001699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13IO/c1-8(2)6-3-4-9(10,5-6)7(8)11/h6H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,6,3,9,4,5,1,2/E:(1,2)/CRV:7.3,11.1/rA:24IO1CCCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s3;s5s7;s2s4s5;s4;s4;s3;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4713041 0.4403140 0.4042894</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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="137">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="137">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   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  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|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"
                             rows="137">1.03449 0.94824 0.78536 0.99196 1.05614 0.40905 0.71323 0.83147 0.02941 0.04421 0.04886 1.13246 0.85916 0.97896 0.83085 1.33909 1.07529 0.99176 0.40551 0.20654 0.29260 1.17436 0.81405 0.72312 0.59042 0.87115 0.86769 0.86685 0.11783 0.08699 0.11187 1.17434 0.81396 0.72601 0.48967 0.86273 0.85486 0.87358 -0.02644 0.00865 -0.06638 1.17454 0.81377 0.71682 0.78478 0.77070 0.87531 0.87443 0.17831 0.17479 0.11807 1.17431 0.81411 0.72382 0.63560 0.86968 0.90586 0.88158 0.12519 0.23681 0.11202 1.17428 0.81419 0.72146 0.63750 0.87324 0.89983 0.89068 0.12522 0.18124 0.15756 1.17430 0.81418 0.72479 0.62402 0.90500 0.84985 0.90443 0.16888 0.10464 0.15420 1.17464 0.81363 0.79194 0.33714 0.91950 0.83788 0.70566 -0.01026 0.09464 0.13641 1.17420 0.81424 0.72381 0.72030 0.90141 0.93603 0.89397 0.19905 0.23951 0.17162 1.17421 0.81423 0.72443 0.71179 0.91286 0.92011 0.89445 0.22000 0.21324 0.17622 0.52072 0.21837 0.51401 0.23463 0.51596 0.22600 0.51651 0.24664 0.51757 0.25897 0.51457 0.23772 0.51280 0.21537 0.51624 0.26076 0.50993 0.24770 0.51326 0.26414 0.51066 0.24631 0.51598 0.25439 0.51322 0.26076</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3945 3.6761 1.0988</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5227</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.3976 -85.7110 -80.4836</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.6444 -0.4927 -3.4654</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.4665 -2.8469 2.3804 2.6444 -0.4927 -3.4654</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-128.7546 54.8020 -14.2985 -39.9451 10.5510 -3.6004 -42.8207 16.9677 3.5054 -1.6686</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1834.7407 -776.3142 -452.3355 99.6856 -36.9507 144.1428 14.2983 -42.4607 21.8516 -419.2409 -398.9255 -209.2338 5.3682 -10.2704 47.4937</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="I"
                                 id="a1"
                                 x3="3.111076"
                                 y3="-1.084362"
                                 z3="0.22371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.016249"
                                 y3="-2.032857"
                                 z3="-0.895375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.631897"
                                 y3="1.189254"
                                 z3="0.665856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.272378"
                                 y3="-0.137926"
                                 z3="0.113549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.199763"
                                 y3="-0.02944"
                                 z3="0.069642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.670598"
                                 y3="0.664541"
                                 z3="1.355881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.018777"
                                 y3="2.028187"
                                 z3="-0.497829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.209838"
                                 y3="1.158414"
                                 z3="-0.959905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.004075"
                                 y3="-0.925479"
                                 z3="-0.321412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.240247"
                                 y3="0.018578"
                                 z3="-1.083704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.003035"
                                 y3="-0.930246"
                                 z3="1.236444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.318318"
                                 y3="1.756543"
                                 z3="1.31543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.338006"
                                 y3="1.477097"
                                 z3="1.688816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.506938"
                                 y3="-0.032738"
                                 z3="2.192275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.321497"
                                 y3="3.007178"
                                 z3="-0.116549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.733526"
                                 y3="2.222424"
                                 z3="-1.313151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.13034"
                                 y3="0.794171"
                                 z3="-1.998009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.160419"
                                 y3="1.709195"
                                 z3="-0.866539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.763258"
                                 y3="0.488694"
                                 z3="-1.960856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.600946"
                                 y3="-0.975975"
                                 z3="-1.399427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.113962"
                                 y3="0.631706"
                                 z3="-0.794071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.261689"
                                 y3="-1.941498"
                                 z3="0.876678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.392973"
                                 y3="-1.040457"
                                 z3="2.149276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.937291"
                                 y3="-0.405202"
                                 z3="1.509069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H13IO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.0001699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13IO/c1-8(2)6-3-4-9(10,5-6)7(8)11/h6H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,6,3,9,4,5,1,2/E:(1,2)/CRV:7.3,11.1/rA:24IO1CCCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s3;s5s7;s2s4s5;s4;s4;s3;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.424901 0.000000 4.401667 3.638617 0.000000 4.485816 2.503848 1.573743 0.000000 2.188542 2.519056 2.279400 2.474910 0.000000 3.208801 3.573832 1.564593 2.441823 1.554360 0.000000 4.472646 4.080606 1.560092 2.576304 2.457782 2.402293 0.000000 3.169495 3.407789 2.456834 2.999033 1.571962 2.428488 1.574647 0.000000 3.158458 1.247344 2.418936 1.561654 1.544499 2.405353 2.959018 2.490812 0.000000 5.618049 3.055426 2.649195 1.547475 3.628523 3.852514 3.052328 3.635607 2.551336 0.000000 5.215699 3.136545 2.588025 1.556446 3.525733 3.115433 3.961983 4.416899 2.540754 2.517861 0.000000 5.374209 4.585660 1.102241 2.244023 3.329032 2.269337 2.247333 3.453473 3.408990 3.102631 2.773790 0.000000 3.442584 4.554652 2.238262 3.450198 2.215962 1.102963 2.631726 2.670900 3.404814 4.755843 4.142764 2.696954 0.000000 3.429678 3.711446 2.262778 2.738272 2.232843 1.101153 3.429352 3.442259 2.714494 4.275710 2.831801 2.702211 1.795479 0.000000 4.963691 5.108982 2.196808 3.533421 3.166554 2.788883 1.104348 2.217730 3.950761 4.053351 4.768370 2.510706 2.575613 3.821799 0.000000 5.298843 4.340980 2.234778 2.810175 3.274234 3.394450 1.101518 2.243560 3.381847 2.679513 4.248695 2.732849 3.722709 4.348852 1.777855 0.000000 3.519694 3.232505 3.218345 3.331747 2.226732 3.387734 2.256946 1.103020 2.652668 3.577479 4.822172 4.230952 3.755289 4.316351 3.015214 2.446003 0.000000 3.145848 4.312916 3.227321 4.019518 2.195939 2.872285 2.233069 1.102579 3.447969 4.719238 5.359434 4.106682 2.694453 3.889046 2.372525 2.972841 1.782850 0.000000 5.568300 3.264983 2.944550 2.221884 3.629170 4.117683 2.748399 3.207760 2.794839 1.103596 3.506224 3.541110 4.890284 4.761741 3.753722 2.117944 2.909914 4.252339 0.000000 5.939151 2.867190 3.582006 2.180944 4.183238 4.581049 4.062692 4.389860 2.819717 1.104047 2.703221 4.059832 5.574060 4.842413 5.104112 3.704654 4.173034 5.492240 1.778252 0.000000 6.536961 4.111979 2.933068 2.192609 4.448745 4.352730 3.408531 4.358918 3.517155 1.105979 2.792282 2.989914 5.167149 4.740323 4.231345 2.909691 4.414743 5.383802 1.790598 1.792841 0.000000 5.479749 2.887477 3.535856 2.194077 4.035954 3.952136 4.762176 5.003398 2.757064 2.772265 1.104067 3.841609 5.030324 3.611019 5.669986 4.946602 5.220495 5.993447 3.769067 2.495593 3.184202 0.000000 4.898591 3.498666 2.784131 2.230087 3.474092 2.791920 4.279271 4.612663 2.840644 3.505936 1.103442 2.919603 3.742772 2.151048 4.945374 4.803088 5.189696 5.411314 4.400977 3.749220 3.797527 1.784950 0.000000 6.220623 4.141741 2.927139 2.188801 4.396404 3.766256 4.297296 5.073402 3.503282 2.718076 1.105816 2.707714 4.674775 3.531036 4.990659 4.441388 5.503064 6.008397 3.770648 2.982996 2.531965 1.793477 1.788388 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4360645 0.4302448 0.3928977</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="8">Defaulting to unpruned grid for atomic number 53.</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= 136 136 136 136 136 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="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= 4186 NPrTT= 20556 LenC2= 4135 LenP2D= 15028.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 137 RedAO= T EigKep= 1.88D-03 NBF= 137</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137</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="8">Defaulting to unpruned grid for atomic number 53.</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= 136 136 136 136 136 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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-436.576764080881</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.602992859623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026228778742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.776599616713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173606757090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.800539459997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023939843284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.818638633274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018099173277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.819747625456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001108992182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.819785596510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037971054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.819792281679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006685170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.819792696184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000414504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.819792709031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.819792711175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.819792711224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.819792711213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-436.819792711</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.270889908379e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.282719606817e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.829159810254e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=46074847.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       76549 IEndB=       76549 NGot=   939524096 MDV=   894763217</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   894763217 LenY=   894744007</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=   9453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.42076725e-01 1.44629261e+00 4.32287493e-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">53 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010882737 -0.006871335 -0.000519755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001114338 -0.070891984 -0.038252968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003378144 -0.002013272 -0.000231055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005586686 0.006739290 -0.001768184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000843972 -0.001317017 0.007108202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004188732 0.005066173 0.004377338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006278122 0.007633742 -0.000020003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004774180 0.005907806 -0.009919947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002304137 0.066138080 0.036761292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005068054 -0.003325106 -0.007884917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003278493 -0.008115184 0.005607987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003386784 0.001595295 0.002547923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002690421 0.002988834 -0.003001206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090899 -0.003015933 -0.000529640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001297282 0.001254926 0.001961185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000154332 0.001662709 0.000214302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000212713 -0.002352272 -0.000677457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000818861 -0.001782156 0.002865138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000716969 0.000292566 -0.003534726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000426475 -0.003889243 -0.000327166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004981007 0.003674620 0.003118778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000336874 -0.003373546 -0.002364477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002234126 -0.000936285 0.003808542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004929973 0.004929291 0.000660813</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070891984</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013593604</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-436.826967476977</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.826986873623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019396646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.826986847687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.826986905497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.826986908056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.826986909249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.826986909360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.826986909376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-436.826986909</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.266192887416e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.269813399593e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.767839537116e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=46074847.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       76549 IEndB=       76549 NGot=   939524096 MDV=   894763217</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   894763217 LenY=   894744007</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=   9453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="137">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="137">O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="137">-18.769050 -9.995893 -9.966321 -9.934116 -9.923983 -9.920361 -9.918042 -9.911741 -9.899377 -9.896826 -0.966175 -0.822227 -0.730187 -0.679004 -0.660947 -0.627235 -0.616399 -0.593679 -0.532923 -0.509641 -0.462740 -0.442543 -0.437169 -0.418639 -0.396843 -0.385412 -0.371087 -0.360214 -0.353662 -0.342277 -0.338240 -0.326506 -0.323036 -0.318443 -0.313352 -0.301408 -0.289380 -0.282459 -0.223930 -0.222519 -0.205637 -0.080934 -0.056359 0.041404 0.045066 0.046254 0.076854 0.078319 0.086865 0.091165 0.104718 0.106620 0.119241 0.120866 0.135441 0.141326 0.146560 0.152771 0.159740 0.167926 0.177505 0.184083 0.192536 0.199955 0.212441 0.214679 0.223215 0.234492 0.254764 0.268453 0.269055 0.287109 0.294888 0.305891 0.307360 0.332228 0.356163 0.365070 0.373921 0.387272 0.395570 0.400351 0.413715 0.427039 0.440005 0.461714 0.463648 0.472585 0.486925 0.496798 0.506731 0.517143 0.529093 0.550820 0.558444 0.616336 0.675092 0.748999 0.772582 0.791705 0.842070 0.863103 0.882912 0.926907 0.932802 0.942977 0.961784 0.993459 1.024885 1.061581 1.080627 1.095386 1.106365 1.116955 1.134749 1.145700 1.163450 1.184215 1.217344 1.233951 1.262392 1.296596 1.332405 1.378107 1.481699 1.733187 13.119085 22.410962 22.550967 22.556703 22.603607 22.638503 22.643505 22.656260 22.667237 22.676019 41.554854</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="137">29.116289 15.954517 15.958824 15.958674 15.958230 15.957701 15.956286 15.957613 15.956229 15.956114 2.656733 1.320053 1.362281 1.297853 1.339938 1.370927 0.855974 1.374118 1.421553 1.321093 1.055015 1.201822 1.346968 1.088003 1.086122 1.378973 1.498799 1.138671 1.326443 1.184921 1.289138 1.312359 1.279443 1.221380 1.395330 1.244098 1.379020 1.425053 0.642442 0.621467 2.143177 1.802272 1.524466 0.340465 0.356332 0.625925 0.957443 1.153606 1.058392 1.090541 1.088518 1.158925 1.288793 1.143011 1.396903 1.153060 1.138874 1.121852 0.998619 1.312247 1.354914 1.381136 1.110932 1.239942 1.560695 1.294747 1.548106 1.427480 1.424947 1.612809 1.491016 1.597918 1.568733 1.511337 1.261633 1.279939 1.708386 1.884553 2.064776 2.510662 2.421722 2.137807 1.858945 2.366869 2.109521 1.950221 2.277866 1.688329 1.828048 2.326220 1.809353 2.093778 1.978658 2.281441 2.164967 1.952633 1.702889 2.327074 2.063551 1.687356 2.127654 2.656932 2.337039 2.945378 2.855664 2.967774 3.141133 3.048517 3.011529 2.669324 2.799077 2.684400 2.754740 2.638560 2.826901 2.664147 2.618052 2.737610 2.730509 2.660210 2.883954 2.913608 2.758998 2.865951 2.880349 5.165264 2.909420 57.414600 57.402999 57.403198 57.401546 57.386706 57.390152 57.392826 57.370989 57.376200 105.841075</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.266192887416D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1182.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-28T14:42:50.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">I O C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.107582 -0.112218 -0.224346 0.289018 -0.481534 -0.478969 -0.475210 -0.424272 0.198814 -0.774128 -0.761536 0.260903 0.251358 0.258042 0.236852 0.223462 0.247710 0.271827 0.222998 0.242369 0.222596 0.243032 0.229632 0.226019</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.92036 -9.91804 -9.91174 -9.89938 -9.89683 -0.96618 -0.82223 -0.73019 -0.67900 -0.66095 -0.62723 -0.61640 -0.59368 -0.53292 -0.50964 -0.46274 -0.44254 -0.43717 -0.41864 -0.39684 -0.38541 -0.37109 -0.36021 -0.35366 -0.34228 -0.33824 -0.32651 -0.32304 -0.31844 -0.31335 -0.30141 -0.28938 -0.28246 -0.22393 -0.22252 -0.20564</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="96">-0.08093 -0.05636 0.04140 0.04507 0.04625 0.07685 0.07832 0.08687 0.09117 0.10472 0.10662 0.11924 0.12087 0.13544 0.14133 0.14656 0.15277 0.15974 0.16793 0.17750 0.18408 0.19254 0.19995 0.21244 0.21468 0.22322 0.23449 0.25476 0.26845 0.26905 0.28711 0.29489 0.30589 0.30736 0.33223 0.35616 0.36507 0.37392 0.38727 0.39557 0.40035 0.41371 0.42704 0.44001 0.46171 0.46365 0.47258 0.48693 0.49680 0.50673 0.51714 0.52909 0.55082 0.55844 0.61634 0.67509 0.74900 0.77258 0.79171 0.84207 0.86310 0.88291 0.92691 0.93280 0.94298 0.96178 0.99346 1.02488 1.06158 1.08063 1.09539 1.10637 1.11695 1.13475 1.14570 1.16345 1.18421 1.21734 1.23395 1.26239 1.29660 1.33241 1.37811 1.48170 1.73319 13.11909 22.41096 22.55097 22.55670 22.60361 22.63850 22.64351 22.65626 22.66724 22.67602 41.55485</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="137">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="137">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="137">-18.76905 -9.99589 -9.96632 -9.93412 -9.92398 -9.92036 -9.91804 -9.91174 -9.89938 -9.89683 -0.96618 -0.82223 -0.73019 -0.67900 -0.66095 -0.62723 -0.61640 -0.59368 -0.53292 -0.50964 -0.46274 -0.44254 -0.43717 -0.41864 -0.39684 -0.38541 -0.37109 -0.36021 -0.35366 -0.34228 -0.33824 -0.32651 -0.32304 -0.31844 -0.31335 -0.30141 -0.28938 -0.28246 -0.22393 -0.22252 -0.20564 -0.08093 -0.05636 0.04140 0.04507 0.04625 0.07685 0.07832 0.08687 0.09117 0.10472 0.10662 0.11924 0.12087 0.13544 0.14133 0.14656 0.15277 0.15974 0.16793 0.17750 0.18408 0.19254 0.19995 0.21244 0.21468 0.22322 0.23449 0.25476 0.26845 0.26905 0.28711 0.29489 0.30589 0.30736 0.33223 0.35616 0.36507 0.37392 0.38727 0.39557 0.40035 0.41371 0.42704 0.44001 0.46171 0.46365 0.47258 0.48693 0.49680 0.50673 0.51714 0.52909 0.55082 0.55844 0.61634 0.67509 0.74900 0.77258 0.79171 0.84207 0.86310 0.88291 0.92691 0.93280 0.94298 0.96178 0.99346 1.02488 1.06158 1.08063 1.09539 1.10637 1.11695 1.13475 1.14570 1.16345 1.18421 1.21734 1.23395 1.26239 1.29660 1.33241 1.37811 1.48170 1.73319 13.11909 22.41096 22.55097 22.55670 22.60361 22.63850 22.64351 22.65626 22.66724 22.67602 41.55485</array>
                        <matrix cols="137"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="137">0.00002 -0.00003 0.00023 -0.00007 -0.00004 -0.00007 -0.00007 -0.00001 -0.00002 -0.00002 0.00717 0.03380 -0.07060 -0.18751 0.12479 -0.01474 0.41273 -0.15237 -0.04404 -0.10368 0.02283 -0.12718 -0.03901 0.00681 0.07230 0.01351 -0.01402 0.00110 0.00558 0.01593 -0.02568 -0.00667 -0.03232 -0.01662 0.01202 0.05432 -0.01605 0.00601 -0.00403 -0.00387 0.00041 -0.09760 -0.14503 -0.00399 -0.00999 0.01684 0.03927 -0.02963 -0.00445 0.00737 -0.02954 -0.01533 0.01102 0.00295 0.00114 0.00567 -0.01444 0.01748 -0.01188 0.01278 0.00976 -0.00879 -0.00388 0.01248 -0.01052 0.01293 0.01621 -0.01288 -0.01225 -0.02434 -0.01460 0.02411 0.00336 -0.00964 0.02543 -0.00216 0.03887 -0.03502 0.04066 0.02932 -0.01423 0.07361 -0.01243 -0.03745 0.03239 -0.12073 -0.01496 -0.08265 -0.14086 0.03973 0.01743 -0.01343 -0.02458 0.05912 -0.00964 0.01530 -0.00564 0.01623 -0.01316 0.00964 -0.00247 -0.00662 -0.01196 -0.01970 0.00221 -0.00267 0.00096 0.02261 -0.01408 0.00132 -0.00885 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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                           <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="137">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</array>
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                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="137">1.03540 0.94776 0.77814 0.98773 1.05892 0.41819 0.71734 0.84079 0.02887 0.04320 0.04853 1.13255 0.85909 0.98131 0.85672 1.34040 1.04703 0.97826 0.42331 0.22708 0.31063 1.17438 0.81406 0.72278 0.59843 0.86729 0.86479 0.86554 0.11261 0.08524 0.11630 1.17439 0.81396 0.72523 0.51005 0.85579 0.84915 0.86460 -0.02184 0.01550 -0.04950 1.17461 0.81376 0.71796 0.78879 0.75770 0.86384 0.86975 0.18133 0.17264 0.11317 1.17433 0.81411 0.72471 0.64197 0.86641 0.90373 0.87841 0.12099 0.24191 0.11642 1.17430 0.81420 0.72152 0.64619 0.86971 0.89359 0.88885 0.13159 0.16259 0.16304 1.17434 0.81418 0.72530 0.63570 0.90271 0.83789 0.89959 0.16903 0.10410 0.15854 1.17471 0.81365 0.79268 0.35603 0.91385 0.82629 0.68847 -0.01684 0.08516 0.14560 1.17424 0.81425 0.72353 0.72610 0.89148 0.93378 0.88524 0.19960 0.23415 0.16942 1.17425 0.81425 0.72408 0.71909 0.90200 0.91493 0.88775 0.21189 0.20927 0.17994 0.51761 0.22670 0.51252 0.24051 0.51468 0.22408 0.51501 0.25506 0.51635 0.25460 0.51365 0.23679 0.51262 0.22023 0.51290 0.26396 0.50775 0.25039 0.50937 0.27423 0.50831 0.24757 0.51298 0.25905 0.50956 0.27116</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">I O C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.095119 -0.156387 -0.221414 0.262675 -0.453549 -0.482990 -0.465575 -0.421388 0.220402 -0.751798 -0.737454 0.255693 0.246974 0.261237 0.229932 0.229047 0.249553 0.267150 0.223139 0.241866 0.216395 0.244116 0.227976 0.219278</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.29992915e-01 1.55097625e+00 4.71973144e-01</array>
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               </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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3638 3.9422 1.1996</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.6461 -0.4152 -3.4859</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.8889 -3.2329 2.3440 2.6461 -0.4152 -3.4859</array>
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.6608798,-2.4036117,1.742732,1.9673043,-0.3087116,-2.5916873</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H13I1O1)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9299929 1.5509762 0.4719731</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="3.11107601"
                        y3="-1.08436225"
                        z3="0.22371042">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000039619 -0.000021659 -0.000009998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000011796 -0.000174491 -0.000107397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000061323 -0.000045929 -0.000012608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000072707 0.000048250 0.000126001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000015286 0.000186180 -0.000009141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000044343 0.000016193 -0.000064353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006766 0.000020966 0.000017314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000023281 -0.000027316 0.000013122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009484 0.000057125 0.000050898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000020840 -0.000022486 -0.000019913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000067072 -0.000003178 -0.000055821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000028264 -0.000007273 0.000010649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011377 0.000021983 -0.000025381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000018954 -0.000007613 -0.000033835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000010369 0.000005906 0.000007203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000027565 0.000001567 0.000019395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009934 0.000009630 0.000027998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012029 0.000026205 0.000004356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015171 -0.000033659 0.000002556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000015570 -0.000017435 0.000011859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000020015 0.000003123 0.000020854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000012342 -0.000027031 0.000003964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000016577 0.000004732 0.000011238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000022716 -0.000013791 0.000011040</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.01624941"
                        y3="-2.03285666"
                        z3="-0.89537531"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.63189692"
                        y3="1.18925408"
                        z3="0.66585586"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.27237834"
                        y3="-0.13792581"
                        z3="0.11354888"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.19976279"
                        y3="-0.02943992"
                        z3="0.06964187"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.670598"
                        y3="0.66454054"
                        z3="1.35588075"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.01877732"
                        y3="2.02818708"
                        z3="-0.49782939"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.20983785"
                        y3="1.15841424"
                        z3="-0.95990456"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00407523"
                        y3="-0.92547871"
                        z3="-0.3214118"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.24024715"
                        y3="0.01857771"
                        z3="-1.0837043"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.00303515"
                        y3="-0.93024603"
                        z3="1.23644389"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.31831768"
                        y3="1.75654277"
                        z3="1.31542985"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.33800558"
                        y3="1.47709659"
                        z3="1.6888164"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.50693804"
                        y3="-0.03273846"
                        z3="2.192275"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.32149733"
                        y3="3.00717788"
                        z3="-0.11654917"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.73352615"
                        y3="2.22242379"
                        z3="-1.31315058"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.13033963"
                        y3="0.79417148"
                        z3="-1.99800905"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1604186"
                        y3="1.70919543"
                        z3="-0.86653911"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.76325756"
                        y3="0.48869437"
                        z3="-1.96085573"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.60094594"
                        y3="-0.97597545"
                        z3="-1.39942715"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.11396151"
                        y3="0.6317055"
                        z3="-0.79407062"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.26168927"
                        y3="-1.94149767"
                        z3="0.8766778"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.39297334"
                        y3="-1.04045711"
                        z3="2.1492756"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.93729115"
                        y3="-0.40520237"
                        z3="1.50906945"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.0001699999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13IO/c1-8(2)6-3-4-9(10,5-6)7(8)11/h6H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,6,3,9,4,5,1,2/E:(1,2)/CRV:7.3,11.1/rA:24IO1CCCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s3;s5s7;s2s4s5;s4;s4;s3;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000285799</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H13IO)]</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="I"
                        id="a1"
                        x3="3.11108"
                        y3="-1.08436"
                        z3="0.22371"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.01625"
                        y3="-2.03286"
                        z3="-0.89538"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.6319"
                        y3="1.18925"
                        z3="0.66586"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.27238"
                        y3="-0.13793"
                        z3="0.11355"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.19976"
                        y3="-0.02944"
                        z3="0.06964"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.6706"
                        y3="0.66454"
                        z3="1.35588"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.01878"
                        y3="2.02819"
                        z3="-0.49783"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.20984"
                        y3="1.15841"
                        z3="-0.95991"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00408"
                        y3="-0.92548"
                        z3="-0.32141"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.24025"
                        y3="0.01858"
                        z3="-1.0837"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.00304"
                        y3="-0.93025"
                        z3="1.23644"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.31832"
                        y3="1.75654"
                        z3="1.31543"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.33801"
                        y3="1.4771"
                        z3="1.68882"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.50694"
                        y3="-0.03274"
                        z3="2.19227"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.3215"
                        y3="3.00718"
                        z3="-0.11655"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.73353"
                        y3="2.22242"
                        z3="-1.31315"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.13034"
                        y3="0.79417"
                        z3="-1.99801"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.16042"
                        y3="1.7092"
                        z3="-0.86654"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.76326"
                        y3="0.48869"
                        z3="-1.96086"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.60095"
                        y3="-0.97598"
                        z3="-1.39943"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.11396"
                        y3="0.63171"
                        z3="-0.79407"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.26169"
                        y3="-1.9415"
                        z3="0.87668"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.39297"
                        y3="-1.04046"
                        z3="2.14928"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.93729"
                        y3="-0.4052"
                        z3="1.50907"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C9H13IO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">251.0001699999999</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/C9H13IO/c1-8(2)6-3-4-9(10,5-6)7(8)11/h6H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,6,3,9,4,5,1,2/E:(1,2)/CRV:7.3,11.1/rA:24IO1CCCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s3;s5s7;s2s4s5;s4;s4;s3;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/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-17936.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=000285799-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">000285799</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">127 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">126.9004000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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">5 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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">0.000297 0.000097 0.022740 0.006579</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.601103e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">629.5831524266</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">137</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">311</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">137</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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="I"
                                 id="a1"
                                 x3="3.111076"
                                 y3="-1.084362"
                                 z3="0.22371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.016249"
                                 y3="-2.032857"
                                 z3="-0.895375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.631897"
                                 y3="1.189254"
                                 z3="0.665856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.272378"
                                 y3="-0.137926"
                                 z3="0.113549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.199763"
                                 y3="-0.02944"
                                 z3="0.069642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.670598"
                                 y3="0.664541"
                                 z3="1.355881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.018777"
                                 y3="2.028187"
                                 z3="-0.497829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.209838"
                                 y3="1.158414"
                                 z3="-0.959905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.004075"
                                 y3="-0.925479"
                                 z3="-0.321412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.240247"
                                 y3="0.018578"
                                 z3="-1.083704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.003035"
                                 y3="-0.930246"
                                 z3="1.236444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.318318"
                                 y3="1.756543"
                                 z3="1.31543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.338006"
                                 y3="1.477097"
                                 z3="1.688816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.506938"
                                 y3="-0.032738"
                                 z3="2.192275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.321497"
                                 y3="3.007178"
                                 z3="-0.116549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.733526"
                                 y3="2.222424"
                                 z3="-1.313151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.13034"
                                 y3="0.794171"
                                 z3="-1.998009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.160419"
                                 y3="1.709195"
                                 z3="-0.866539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.763258"
                                 y3="0.488694"
                                 z3="-1.960856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.600946"
                                 y3="-0.975975"
                                 z3="-1.399427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.113962"
                                 y3="0.631706"
                                 z3="-0.794071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.261689"
                                 y3="-1.941498"
                                 z3="0.876678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.392973"
                                 y3="-1.040457"
                                 z3="2.149276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.937291"
                                 y3="-0.405202"
                                 z3="1.509069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H13IO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.0001699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13IO/c1-8(2)6-3-4-9(10,5-6)7(8)11/h6H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,6,3,9,4,5,1,2/E:(1,2)/CRV:7.3,11.1/rA:24IO1CCCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s3;s5s7;s2s4s5;s4;s4;s3;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 3.424901 0.000000 4.401667 3.638617 0.000000 4.485816 2.503847 1.573743 0.000000 2.188542 2.519056 2.279400 2.474910 0.000000 3.208801 3.573833 1.564593 2.441823 1.554360 0.000000 4.472646 4.080606 1.560092 2.576304 2.457782 2.402292 0.000000 3.169494 3.407790 2.456835 2.999033 1.571962 2.428488 1.574647 0.000000 3.158458 1.247344 2.418937 1.561654 1.544500 2.405354 2.959018 2.490813 0.000000 5.618048 3.055426 2.649195 1.547475 3.628523 3.852514 3.052328 3.635607 2.551336 0.000000 5.215699 3.136544 2.588024 1.556446 3.525733 3.115433 3.961983 4.416900 2.540754 2.517861 0.000000 5.374209 4.585660 1.102242 2.244023 3.329032 2.269337 2.247333 3.453474 3.408991 3.102631 2.773790 0.000000 3.442584 4.554653 2.238262 3.450199 2.215962 1.102963 2.631725 2.670900 3.404814 4.755843 4.142764 2.696955 0.000000 3.429679 3.711446 2.262778 2.738272 2.232843 1.101153 3.429351 3.442259 2.714494 4.275710 2.831801 2.702211 1.795480 0.000000 4.963691 5.108982 2.196808 3.533421 3.166554 2.788883 1.104348 2.217730 3.950762 4.053351 4.768369 2.510706 2.575613 3.821799 0.000000 5.298843 4.340981 2.234779 2.810176 3.274235 3.394451 1.101519 2.243560 3.381848 2.679513 4.248696 2.732849 3.722709 4.348852 1.777855 0.000000 3.519693 3.232505 3.218345 3.331747 2.226732 3.387734 2.256946 1.103020 2.652668 3.577479 4.822172 4.230953 3.755288 4.316351 3.015215 2.446004 0.000000 3.145847 4.312917 3.227321 4.019518 2.195939 2.872285 2.233069 1.102579 3.447969 4.719238 5.359434 4.106683 2.694452 3.889045 2.372526 2.972841 1.782851 0.000000 5.568300 3.264983 2.944551 2.221885 3.629170 4.117684 2.748400 3.207761 2.794840 1.103596 3.506225 3.541110 4.890285 4.761741 3.753723 2.117945 2.909915 4.252340 0.000000 5.939151 2.867190 3.582006 2.180944 4.183238 4.581050 4.062692 4.389860 2.819716 1.104047 2.703221 4.059832 5.574060 4.842413 5.104112 3.704653 4.173034 5.492240 1.778252 0.000000 6.536961 4.111980 2.933069 2.192610 4.448746 4.352731 3.408532 4.358918 3.517156 1.105980 2.792283 2.989915 5.167149 4.740323 4.231345 2.909691 4.414744 5.383802 1.790598 1.792841 0.000000 5.479749 2.887476 3.535856 2.194077 4.035954 3.952136 4.762176 5.003398 2.757064 2.772265 1.104067 3.841609 5.030324 3.611019 5.669986 4.946603 5.220495 5.993447 3.769067 2.495593 3.184203 0.000000 4.898591 3.498666 2.784131 2.230087 3.474092 2.791920 4.279270 4.612664 2.840645 3.505936 1.103442 2.919603 3.742773 2.151048 4.945374 4.803089 5.189696 5.411314 4.400977 3.749220 3.797529 1.784950 0.000000 6.220623 4.141740 2.927138 2.188801 4.396403 3.766255 4.297295 5.073402 3.503282 2.718075 1.105816 2.707713 4.674775 3.531036 4.990658 4.441388 5.503064 6.008397 3.770648 2.982995 2.531965 1.793478 1.788388 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H13IO</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="I"
                                 id="a1"
                                 x3="2.169207"
                                 y3="-0.148375"
                                 z3="0.035411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.61865"
                                 y3="-1.822868"
                                 z3="-1.038775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.013324"
                                 y3="1.023731"
                                 z3="0.747645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.308805"
                                 y3="-0.394381"
                                 z3="0.132572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.042642"
                                 y3="0.368299"
                                 z3="0.013424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.586413"
                                 y3="0.827351"
                                 z3="1.358637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.700256"
                                 y3="2.056126"
                                 z3="-0.379314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.310491"
                                 y3="1.569439"
                                 z3="-0.93717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.893221"
                                 y3="-0.790671"
                                 z3="-0.394533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.341437"
                                 y3="-0.436621"
                                 z3="-1.019194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.749387"
                                 y3="-1.41091"
                                 z3="1.225769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.791914"
                                 y3="1.353069"
                                 z3="1.454943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.140509"
                                 y3="1.768893"
                                 z3="1.720843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.519713"
                                 y3="0.068038"
                                 z3="2.153328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.610942"
                                 y3="3.068518"
                                 z3="0.052736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.480122"
                                 y3="2.096987"
                                 z3="-1.156156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.342402"
                                 y3="1.253091"
                                 z3="-1.99337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.4653"
                                 y3="2.346889"
                                 z3="-0.840209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.048513"
                                 y3="0.189311"
                                 z3="-1.879617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.443118"
                                 y3="-1.472913"
                                 z3="-1.386184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.330248"
                                 y3="-0.09364"
                                 z3="-0.661694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.750516"
                                 y3="-2.433853"
                                 z3="0.810377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.087686"
                                 y3="-1.40386"
                                 z3="2.108768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.77422"
                                 y3="-1.167881"
                                 z3="1.562644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H13IO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">251.0001699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13IO/c1-8(2)6-3-4-9(10,5-6)7(8)11/h6H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,6,3,9,4,5,1,2/E:(1,2)/CRV:7.3,11.1/rA:24IO1CCCCCCC3CCHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s3;s5s7;s2s4s5;s4;s4;s3;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4360644 0.4302449 0.3928977</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= 4186 NPrTT= 20556 LenC2= 4135 LenP2D= 15028.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 137 RedAO= T EigKep= 1.88D-03 NBF= 137</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137</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="8">Defaulting to unpruned grid for atomic number 53.</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= 136 136 136 136 136 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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-436.591345967939</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.581155042592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010190925347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.746316902282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165161859690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.789395706374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043078804093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.825157314683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035761608309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.826742603089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001585288406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.826846471252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103868163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.826860735884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014264631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.826862363108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001627224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.826862396428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.826862401214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.826862401432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.826862401436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-436.826862401436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-436.826862401</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.266197527800e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.269813840392e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.767840727842e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=46075075.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       76777 IEndB=       76777 NGot=   939524096 MDV=   894762989</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   894762989 LenY=   894743779</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=   9453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="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= 939523715 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</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=46005518.</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= 9453 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="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</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">74 vectors produced by pass 0 Test12= 5.25D-15 1.33D-09 XBig12= 1.92D+02 6.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 74 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 5.25D-15 1.33D-09 XBig12= 3.20D+01 1.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 5.25D-15 1.33D-09 XBig12= 8.15D-02 6.17D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 5.25D-15 1.33D-09 XBig12= 2.15D-05 6.20D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 5.25D-15 1.33D-09 XBig12= 2.76D-09 4.97D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.25D-15 1.33D-09 XBig12= 2.20D-13 4.40D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.25D-15 1.33D-09 XBig12= 2.19D-16 2.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 332 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 114.49 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">151.567 -5.219 102.465 -0.904 1.186 89.448</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">244.140 -20.777 177.644 -4.510 13.586 151.200</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">PT1007.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-28T14:47:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-18.76905 -9.99588 -9.96632 -9.93410 -9.92397 -9.92037 -9.91803 -9.91174 -9.89937 -9.89682 -0.96617 -0.82222 -0.73018 -0.67900 -0.66095 -0.62723 -0.61640 -0.59368 -0.53292 -0.50964 -0.46274 -0.44254 -0.43717 -0.41863 -0.39684 -0.38541 -0.37109 -0.36021 -0.35366 -0.34228 -0.33824 -0.32651 -0.32304 -0.31844 -0.31335 -0.30141 -0.28938 -0.28246 -0.22391 -0.22253 -0.20564</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="96">-0.08093 -0.05635 0.04142 0.04507 0.04625 0.07685 0.07833 0.08687 0.09117 0.10473 0.10662 0.11925 0.12087 0.13545 0.14133 0.14656 0.15277 0.15973 0.16793 0.17751 0.18409 0.19254 0.19997 0.21245 0.21468 0.22321 0.23449 0.25477 0.26845 0.26906 0.28711 0.29490 0.30590 0.30737 0.33223 0.35617 0.36509 0.37392 0.38727 0.39558 0.40036 0.41372 0.42706 0.44002 0.46173 0.46364 0.47261 0.48693 0.49681 0.50675 0.51716 0.52912 0.55084 0.55846 0.61638 0.67514 0.74902 0.77260 0.79178 0.84207 0.86312 0.88293 0.92691 0.93282 0.94299 0.96179 0.99352 1.02489 1.06158 1.08063 1.09538 1.10638 1.11696 1.13476 1.14570 1.16345 1.18422 1.21734 1.23394 1.26239 1.29663 1.33240 1.37812 1.48171 1.73318 13.11903 22.41097 22.55098 22.55670 22.60361 22.63851 22.64351 22.65626 22.66724 22.67604 41.55486</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">I O C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">0.095115 -0.156421 -0.221618 0.263314 -0.453851 -0.482769 -0.465456 -0.421394 0.220476 -0.751832 -0.737677 0.255649 0.246940 0.261177 0.229883 0.229022 0.249555 0.267167 0.223093 0.241839 0.216355 0.244145 0.227984 0.219303</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">I O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">0.095115 -0.156421 0.034032 0.263314 -0.453851 0.025348 -0.006551 0.095327 0.220476 -0.070544 -0.046245</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">-1.28058111e+00 1.22120883e+00 6.01675545e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.51567115e+02 -5.21876475e+00 1.02465391e+02 -9.04468039e-01 1.18554118e+00 8.94479389e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-21.3551 -7.1871 -0.0002 0.0002 0.0005 6.4538 64.3289 123.4586 156.8059</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">64.1993 123.4525 156.7989 169.5553 194.1678 209.7212 225.9121 242.1065 276.1792 305.6880 357.1926 416.3302 435.1458 490.7928 529.9318 641.1257 686.8173 756.8973 775.5560 813.9989 817.3608 879.0905 902.7067 920.0043 941.3101 956.4962 963.4469 990.9684 994.3816 1027.5090 1042.8866 1067.3960 1094.1882 1141.4302 1155.3069 1203.2426 1208.0351 1221.9768 1234.1531 1241.5848 1274.9774 1284.0286 1305.6066 1373.0860 1392.9813 1455.3413 1463.2498 1471.4495 1473.6834 1480.2148 1487.9389 1501.6397 1674.4598 2981.8504 2984.5872 3018.7453 3030.7030 3038.8944 3063.9020 3076.7960 3078.9649 3081.8609 3087.7333 3092.6019 3099.9861 3112.7626</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">4.4581 5.3745 1.1396 3.3574 2.3637 1.2873 4.7184 2.9890 3.3704 2.3171 2.2578 2.7115 2.2748 3.2447 3.6172 3.7107 5.4817 3.9814 4.9330 1.3587 2.7965 2.7602 2.7722 2.2959 1.6466 1.6883 2.2615 1.7117 1.4154 2.5841 1.6746 3.4586 1.1800 1.8439 2.2654 1.7315 2.1157 1.9552 1.3982 1.4588 1.6799 1.4939 1.5437 1.1799 1.1949 1.0526 1.0627 1.0735 1.0657 1.0674 1.0721 1.0729 12.0001 1.0351 1.0360 1.0610 1.0626 1.0616 1.0886 1.1011 1.1017 1.0990 1.1005 1.0995 1.1041 1.1052</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0108 0.0483 0.0165 0.0569 0.0525 0.0334 0.1419 0.1032 0.1515 0.1276 0.1697 0.2769 0.2538 0.4605 0.5985 0.8987 1.5235 1.3439 1.7482 0.5304 1.1008 1.2568 1.3310 1.1449 0.8596 0.9101 1.2368 0.9904 0.8246 1.6074 1.0731 2.3217 0.8324 1.4154 1.7815 1.4770 1.8191 1.7201 1.2548 1.3249 1.6089 1.4512 1.5504 1.3106 1.3661 1.3136 1.3406 1.3695 1.3636 1.3779 1.3985 1.4255 19.8236 5.4228 5.4370 5.6967 5.7506 5.7763 6.0211 6.1415 6.1537 6.1501 6.1821 6.1958 6.2516 6.3092</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">1.5447 0.5698 0.2812 1.0817 1.0350 0.3729 2.0956 0.2065 4.0747 0.6520 0.3754 1.0129 0.9577 0.4780 2.2868 5.6718 6.4191 3.2855 64.6019 5.1579 1.0347 1.2287 9.8506 18.6790 12.0352 17.6379 3.6646 8.9213 7.1778 5.3855 5.8895 0.0277 10.3271 12.8893 2.0062 1.7535 0.5566 6.5150 1.6652 3.0564 3.5231 12.0657 1.5364 13.9921 19.0743 2.2289 3.0632 11.3871 3.0402 20.8194 20.9819 8.8485 136.0488 25.1052 28.9575 23.7113 34.6109 13.8848 41.9475 5.3073 15.8093 28.8057 11.3104 38.2227 31.4449 18.1977</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">53 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4752">-0.01 -0.03 0.04 -0.03 0.16 -0.27 0.00 0.02 -0.05 0.02 -0.01 0.02 0.01 0.04 -0.04 0.01 0.07 -0.05 -0.02 -0.02 -0.10 0.02 0.03 -0.05 -0.01 0.07 -0.10 -0.12 -0.11 0.15 0.21 -0.02 0.09 0.00 0.04 -0.05 0.00 0.09 -0.09 0.03 0.10 -0.02 -0.09 0.01 -0.15 0.00 -0.10 -0.12 0.08 0.05 -0.05 0.00 0.06 0.00 -0.33 -0.02 0.14 -0.01 -0.10 0.11 -0.12 -0.28 0.30 0.14 -0.01 0.08 0.37 -0.04 -0.03 0.28 -0.02 0.28 0.06 0.06 0.04 -0.23 -0.10 -0.14 0.05 -0.03 0.01 -0.06 0.00 0.01 -0.01 -0.16 -0.07 0.06 -0.13 -0.05 0.06 -0.05 0.01 -0.03 -0.17 -0.10 -0.10 -0.11 -0.07 -0.15 0.13 0.07 -0.11 0.02 0.01 0.10 0.00 0.05 0.13 -0.16 -0.06 0.05 -0.14 -0.07 0.20 -0.07 0.02 0.01 0.05 0.07 -0.15 -0.23 -0.08 0.03 -0.22 -0.23 -0.10 0.05 0.03 -0.36 0.14 0.11 -0.06 0.32 0.14 -0.25 0.03 -0.02 -0.05 -0.08 -0.03 -0.06 0.13 0.08 0.00 0.00 0.00 -0.01 -0.04 0.05 0.00 0.01 -0.01 -0.01 0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.03 0.04 0.02 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</module>
