<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235568</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="-5.47571"
                        y3="0.11462"
                        z3="-1.61705"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.22803"
                        y3="-0.32367"
                        z3="2.58425"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.05719"
                        y3="2.56749"
                        z3="-1.13145"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.51729"
                        y3="2.22559"
                        z3="0.44846"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.36582"
                        y3="-0.63287"
                        z3="0.5265"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.15853"
                        y3="-0.28144"
                        z3="0.65159"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.14182"
                        y3="-0.38701"
                        z3="1.3807"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.96628"
                        y3="0.38447"
                        z3="-0.23431"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.91337"
                        y3="-1.9205"
                        z3="0.5238"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.10972"
                        y3="0.10052"
                        z3="-0.99886"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.36387"
                        y3="-0.91995"
                        z3="-0.57987"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.18826"
                        y3="0.47241"
                        z3="1.23438"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.05144"
                        y3="-2.19715"
                        z3="-0.24085"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.64772"
                        y3="-1.18829"
                        z3="-1.00364"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.59869"
                        y3="-0.81072"
                        z3="-1.22628"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.42337"
                        y3="0.5911"
                        z3="0.58671"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.6086"
                        y3="-0.05442"
                        z3="-0.6327"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.4106"
                        y3="1.75833"
                        z3="-0.22036"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.45911"
                        y3="-2.70658"
                        z3="1.12997"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.57401"
                        y3="0.89758"
                        z3="-1.58899"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.56591"
                        y3="-1.50596"
                        z3="-1.03837"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.0160"
                        y3="0.97015"
                        z3="2.19397"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.47605"
                        y3="-3.20233"
                        z3="-0.23699"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.53535"
                        y3="-1.40445"
                        z3="-1.59868"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.75976"
                        y3="-1.31127"
                        z3="-2.18244"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.22047"
                        y3="1.18361"
                        z3="1.04005"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.6955"
                        y3="3.49673"
                        z3="-1.12696"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <formula concise="C14H9IO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">343.05246999999986</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/C14H9IO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,15,16,6,17,5,8,7,18,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27IO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s1s15s16;s3s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;/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-10997.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=000235568.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">000235568</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">127 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">126.9004000 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 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="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">17 7 18 27 18 7 8 9 7 11 12 10 18 13 19 14 20 15 21 16 22 14 23 24 17 25 17 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">2.1175 1.2083 1.3795 0.9972 1.2098 1.5127 1.4051 1.3992 1.4945 1.4023 1.403 1.4045 1.482 1.3987 1.0917 1.3966 1.095 1.3981 1.091 1.3997 1.0946 1.3983 1.0912 1.0903 1.3944 1.0912 1.3921 1.0918</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">18 7 7 8 7 7 11 2 2 5 5 5 10 5 5 13 8 8 14 6 6 15 6 6 16 9 9 14 10 10 13 11 11 17 12 12 17 1 1 15 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">27 8 9 9 11 12 12 5 6 6 10 18 18 13 19 19 14 20 20 15 21 21 16 22 22 14 23 23 13 24 24 17 25 25 17 26 26 15 16 16 4 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">111.9396 122.2663 117.8592 119.8681 121.5787 118.2882 120.1318 120.881 122.9771 116.1046 119.7536 120.3875 119.854 120.0973 119.9166 119.9811 120.1361 119.4309 120.4329 119.9872 120.4325 119.58 120.0678 119.5363 120.3949 120.1651 119.7932 120.0411 119.9781 119.8979 120.1233 119.03 119.9785 120.9913 118.9092 119.8773 121.2135 118.9508 119.177 121.8722 118.9917 111.2103 129.798</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">27 27 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 7 7 12 12 7 7 11 11 5 5 18 18 5 5 10 10 5 5 19 19 8 8 20 20 6 6 21 21 6 6 22 22 9 9 23 23 11 11 25 25 12 12 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">18 18 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">4 8 2 6 2 6 10 18 10 18 13 19 13 19 2 5 2 5 15 21 15 21 16 22 16 22 14 20 14 20 3 4 3 4 14 23 14 23 13 24 13 24 17 25 17 25 17 26 17 26 10 24 10 24 1 16 1 16 1 15 1 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">0.3958 -179.6341 -105.7414 76.4133 73.335 -104.5103 179.3762 0.1823 0.3178 -178.8761 -179.4855 -0.3036 -0.386 178.7958 -150.8293 26.9663 28.7691 -153.4353 179.3083 -0.5182 -0.2828 179.8907 -179.7106 0.6462 -0.1062 -179.7495 0.0332 -179.936 179.2315 -0.7377 -173.8792 6.0868 6.9277 -173.1063 0.1027 179.819 -179.0786 0.6377 -0.3169 179.9894 179.652 -0.0417 0.4338 -179.7315 -179.7382 0.0966 0.3339 -179.6208 179.9741 0.0194 0.2496 179.9427 -179.466 0.2271 179.7989 -0.2041 -0.0342 179.9628 179.8168 -0.1801 -0.2291 179.7739</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">143</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7875 NPrTT= 40576 LenC2= 7308 LenP2D= 24554.</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= 199 RedAO= T EigKep= 6.48D-04 NBF= 199</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 143</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="75">0.00135 0.00832 0.01195 0.01605 0.01680 0.01829 0.01964 0.01992 0.02072 0.02074 0.02080 0.02092 0.02105 0.02109 0.02118 0.02123 0.02135 0.02140 0.02151 0.02162 0.02211 0.03306 0.04154 0.05912 0.13599 0.15647 0.15740 0.15951 0.15998 0.16001 0.16004 0.16014 0.16027 0.16132 0.20913 0.22003 0.22035 0.22618 0.22960 0.24119 0.24317 0.24807 0.24900 0.25000 0.25356 0.25591 0.28969 0.30301 0.33170 0.33951 0.34277 0.34331 0.34616 0.34618 0.34675 0.34681 0.34764 0.35061 0.35533 0.41619 0.41693 0.42299 0.42750 0.44691 0.45441 0.45656 0.45808 0.45988 0.46261 0.46699 0.47664 0.49501 0.50023 0.80671 0.99269</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.11132169D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00099892 0.00000054</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000039 0.00000029</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="133">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="133">4.06608 2.39315 2.65238 1.87972 2.37070 2.87345 2.69654 2.67585 2.83074 2.68057 2.68260 2.68247 2.81246 2.66871 2.06868 2.66255 2.06584 2.66733 2.07004 2.66037 2.06872 2.67297 2.06983 2.06908 2.66920 2.06644 2.67450 2.06660 1.89666 2.17063 2.03851 2.07393 2.13322 2.06950 2.07995 2.07600 2.11974 2.08248 2.09514 2.08864 2.09716 2.10957 2.07396 2.09966 2.10211 2.07069 2.11026 2.10625 2.09945 2.07742 2.10842 2.06818 2.10657 2.09589 2.08975 2.09754 2.08921 2.09480 2.09904 2.07849 2.09926 2.10544 2.07775 2.10037 2.10506 2.08329 2.08443 2.11546 2.11989 1.96636 2.19680 0.01241 -3.11284 -2.06594 1.18108 1.05881 -1.97737 -3.12959 0.08384 0.02917 -3.04059 3.12579 -0.01643 -0.03168 3.10929 -2.85529 0.17815 0.25138 -2.99837 3.11009 -0.01825 0.00362 -3.12471 -3.11758 0.02981 -0.00983 3.13757 -0.00475 -3.12990 3.06465 -0.06050 -3.01277 0.14602 0.20075 -2.92365 0.00959 -3.13527 -3.13137 0.00696 -0.01771 3.14140 3.10707 -0.01700 0.00503 -3.13505 3.13353 -0.00655 0.00718 -3.13191 -3.14034 0.00375 0.01540 3.13943 -3.12291 0.00111 3.13409 -0.00778 -0.00902 3.13230 -3.14014 0.00172 -0.00105 3.14081</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="133">0.00000 -0.00008 -0.00001 0.00003 0.00016 -0.00006 0.00003 -0.00006 0.00004 -0.00003 -0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00009 0.00008 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="133">0.00001 -0.00001 0.00002 0.00004 0.00011 -0.00014 0.00005 -0.00009 0.00014 0.00000 -0.00003 -0.00004 -0.00009 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00002 0.00000 -0.00006 -0.00002 -0.00001 -0.00007 -0.00002 -0.00002 -0.00002 -0.00011 -0.00001 0.00002 -0.00001 0.00021 -0.00019 -0.00002 0.00001 -0.00020 0.00019 -0.00003 0.00009 -0.00009 0.00004 -0.00006 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00009 -0.00009 0.00004 0.00001 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00008 -0.00003 0.00002 -0.00006 0.00004 -0.00015 0.00010 0.00006 0.00024 0.00025 -0.00109 -0.00113 -0.00089 -0.00093 0.00029 0.00073 0.00009 0.00052 -0.00015 -0.00035 0.00003 -0.00016 0.00114 0.00120 0.00107 0.00113 -0.00017 -0.00001 -0.00009 0.00007 0.00008 0.00010 0.00001 0.00004 -0.00012 -0.00009 -0.00054 -0.00052 0.00065 0.00065 0.00108 0.00108 -0.00013 -0.00016 0.00006 0.00004 0.00002 -0.00008 0.00000 -0.00010 0.00007 0.00006 -0.00009 -0.00010 0.00009 0.00012 0.00006 0.00009 0.00010 0.00020 0.00013 0.00023 0.00006 0.00003 0.00007 0.00004 -0.00014 -0.00011 -0.00016 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="133">0.00008 -0.00007 -0.00001 0.00002 0.00011 -0.00010 0.00007 -0.00006 0.00004 -0.00009 0.00000 0.00001 -0.00008 0.00004 0.00000 0.00005 -0.00001 0.00005 0.00002 0.00001 -0.00001 -0.00005 0.00000 0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00017 0.00015 0.00002 -0.00006 -0.00001 0.00006 0.00016 0.00004 -0.00020 -0.00005 0.00003 0.00002 0.00001 0.00005 -0.00006 0.00002 0.00002 -0.00005 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00019 0.00021 -0.00002 -0.00011 -0.00017 -0.00010 -0.00010 -0.00015 -0.00015 0.00008 0.00014 0.00013 0.00019 -0.00016 0.00011 -0.00021 0.00006 0.00005 0.00006 -0.00012 -0.00012 -0.00004 -0.00015 0.00013 0.00003 0.00005 0.00006 -0.00012 -0.00011 0.00009 0.00005 0.00003 0.00000 0.00005 -0.00001 0.00011 0.00005 0.00007 0.00009 -0.00021 -0.00019 -0.00023 0.00001 -0.00019 0.00004 -0.00005 -0.00004 0.00005 0.00006 0.00003 0.00002 0.00001 0.00001 0.00015 -0.00008 0.00013 -0.00011 0.00018 -0.00004 0.00017 -0.00005 -0.00016 0.00006 -0.00016 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="133">0.00008 -0.00008 0.00001 0.00006 0.00022 -0.00024 0.00012 -0.00016 0.00019 -0.00009 -0.00003 -0.00003 -0.00017 0.00005 0.00000 0.00007 -0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00011 -0.00001 -0.00001 -0.00010 -0.00002 0.00002 -0.00002 -0.00010 -0.00017 0.00016 0.00001 0.00015 -0.00020 0.00004 0.00018 -0.00016 -0.00001 -0.00008 0.00012 -0.00007 0.00005 -0.00001 -0.00004 0.00005 0.00001 -0.00006 -0.00003 0.00012 -0.00008 0.00001 0.00002 -0.00003 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00004 -0.00007 0.00011 -0.00004 0.00002 -0.00008 0.00006 -0.00034 0.00030 0.00004 0.00013 0.00008 -0.00119 -0.00124 -0.00104 -0.00109 0.00038 0.00086 0.00022 0.00071 -0.00032 -0.00023 -0.00018 -0.00010 0.00119 0.00126 0.00094 0.00102 -0.00021 -0.00015 0.00004 0.00010 0.00012 0.00016 -0.00011 -0.00007 -0.00003 -0.00004 -0.00051 -0.00052 0.00070 0.00065 0.00119 0.00113 -0.00006 -0.00007 -0.00015 -0.00015 -0.00021 -0.00007 -0.00020 -0.00006 0.00002 0.00002 -0.00004 -0.00004 0.00012 0.00014 0.00008 0.00010 0.00026 0.00012 0.00026 0.00012 0.00023 -0.00001 0.00024 -0.00001 -0.00030 -0.00006 -0.00032 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="133">4.06617 2.39307 2.65239 1.87978 2.37092 2.87321 2.69666 2.67569 2.83093 2.68049 2.68257 2.68244 2.81229 2.66876 2.06868 2.66262 2.06583 2.66737 2.07003 2.66036 2.06872 2.67286 2.06982 2.06907 2.66910 2.06643 2.67451 2.06658 1.89656 2.17045 2.03867 2.07394 2.13337 2.06930 2.07999 2.07618 2.11957 2.08247 2.09505 2.08876 2.09710 2.10962 2.07395 2.09962 2.10216 2.07070 2.11021 2.10621 2.09956 2.07733 2.10843 2.06819 2.10655 2.09587 2.08972 2.09759 2.08919 2.09479 2.09907 2.07848 2.09922 2.10549 2.07769 2.10048 2.10502 2.08332 2.08435 2.11552 2.11955 1.96667 2.19684 0.01254 -3.11276 -2.06713 1.17984 1.05777 -1.97845 -3.12921 0.08470 0.02939 -3.03988 3.12547 -0.01667 -0.03185 3.10919 -2.85410 0.17942 0.25232 -2.99735 3.10988 -0.01840 0.00367 -3.12461 -3.11746 0.02998 -0.00994 3.13750 -0.00478 -3.12995 3.06414 -0.06103 -3.01207 0.14667 0.20193 -2.92251 0.00952 -3.13534 -3.13151 0.00681 -0.01792 3.14133 3.10687 -0.01706 0.00505 -3.13504 3.13349 -0.00659 0.00730 -3.13178 -3.14027 0.00385 0.01566 3.13955 -3.12265 0.00124 3.13432 -0.00779 -0.00879 3.13229 -3.14044 0.00167 -0.00138 3.14073</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">0.000164 0.000025 0.003894 0.000999</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.883615e-08</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="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">17 7 18 27 18 7 8 9 7 11 12 10 18 13 19 14 20 15 21 16 22 14 23 24 17 25 17 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">2.1517 1.2664 1.4036 0.9947 1.2545 1.5206 1.4269 1.416 1.498 1.4185 1.4196 1.4195 1.4883 1.4122 1.0947 1.409 1.0932 1.4115 1.0954 1.4078 1.0947 1.4145 1.0953 1.0949 1.4125 1.0935 1.4153 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">18 7 7 8 7 7 11 2 2 5 5 5 10 5 5 13 8 8 14 6 6 15 6 6 16 9 9 14 10 10 13 11 11 17 12 12 17 1 1 15 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">27 8 9 9 11 12 12 5 6 6 10 18 18 13 19 19 14 20 20 15 21 21 16 22 22 14 23 23 13 24 24 17 25 25 17 26 26 15 16 16 4 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">108.6709 124.3677 116.7981 118.8274 122.2245 118.5736 119.1722 118.9459 121.452 119.3172 120.0424 119.6704 120.1585 120.8694 118.8292 120.3014 120.4421 118.6419 120.9091 120.679 120.2894 119.0273 120.8035 118.4979 120.6978 120.0855 119.734 120.1802 119.7028 120.0233 120.2662 119.0886 120.2785 120.6329 119.0466 120.3423 120.6109 119.364 119.4289 121.2071 121.461 112.6643 125.8673</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">27 27 8 8 9 9 7 7 9 9 7 7 8 8 11 11 12 12 7 7 12 12 7 7 11 11 5 5 18 18 5 5 10 10 5 5 19 19 8 8 20 20 6 6 21 21 6 6 22 22 9 9 23 23 11 11 25 25 12 12 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">18 18 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">4 8 2 6 2 6 10 18 10 18 13 19 13 19 2 5 2 5 15 21 15 21 16 22 16 22 14 20 14 20 3 4 3 4 14 23 14 23 13 24 13 24 17 25 17 25 17 26 17 26 10 24 10 24 1 16 1 16 1 15 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">0.7112 -178.3526 -118.3696 67.6706 60.6651 -113.2947 -179.3123 4.8038 1.6712 -174.2127 179.0945 -0.9415 -1.815 178.149 -163.5959 10.2075 14.4029 -171.7937 178.1948 -1.0455 0.2075 -179.0328 -178.6243 1.7082 -0.5631 179.7694 -0.272 -179.3303 175.5916 -3.4667 -172.6191 8.3665 11.5019 -167.5126 0.5492 -179.6377 -179.4142 0.3989 -1.0149 179.989 178.0218 -0.9743 0.2884 -179.6252 179.5381 -0.3755 0.4114 -179.4455 -179.9284 0.2147 0.8825 179.8761 -178.9297 0.0638 179.5699 -0.4458 -0.5169 179.4675 -179.9169 0.0988 -0.0604</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.475706"
                                 y3="0.114622"
                                 z3="-1.617048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.228031"
                                 y3="-0.323665"
                                 z3="2.584249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.057188"
                                 y3="2.567486"
                                 z3="-1.131447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.517292"
                                 y3="2.225587"
                                 z3="0.448458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.365815"
                                 y3="-0.632867"
                                 z3="0.526503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.158532"
                                 y3="-0.281444"
                                 z3="0.651592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.141823"
                                 y3="-0.387008"
                                 z3="1.3807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.966277"
                                 y3="0.384473"
                                 z3="-0.234311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.913367"
                                 y3="-1.920503"
                                 z3="0.523796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.109718"
                                 y3="0.100515"
                                 z3="-0.998862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.363874"
                                 y3="-0.919952"
                                 z3="-0.579866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.188265"
                                 y3="0.472407"
                                 z3="1.234384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.051437"
                                 y3="-2.197146"
                                 z3="-0.240851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.647721"
                                 y3="-1.188285"
                                 z3="-1.003641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.59869"
                                 y3="-0.810719"
                                 z3="-1.226276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.42337"
                                 y3="0.591096"
                                 z3="0.586711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.608598"
                                 y3="-0.05442"
                                 z3="-0.632703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.410597"
                                 y3="1.758333"
                                 z3="-0.220359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.459113"
                                 y3="-2.706576"
                                 z3="1.129974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.574006"
                                 y3="0.897583"
                                 z3="-1.588985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.565912"
                                 y3="-1.505959"
                                 z3="-1.038372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.016001"
                                 y3="0.970146"
                                 z3="2.193974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.476047"
                                 y3="-3.202327"
                                 z3="-0.236989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.535349"
                                 y3="-1.404447"
                                 z3="-1.598681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.759758"
                                 y3="-1.311265"
                                 z3="-2.18244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.22047"
                                 y3="1.183605"
                                 z3="1.040046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.695496"
                                 y3="3.496728"
                                 z3="-1.126957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C14H9IO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">343.05246999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9IO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,15,16,6,17,5,8,7,18,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27IO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s1s15s16;s3s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 7.097578 0.000000 7.937055 5.050838 0.000000 6.681206 3.338257 2.232549 0.000000 7.208326 2.371598 3.670021 2.982757 0.000000 4.893014 2.378971 4.651504 3.022392 2.551759 0.000000 6.387077 1.208294 4.325337 2.799233 1.512698 1.494545 0.000000 7.574160 3.386331 2.361919 2.440375 1.405124 3.315524 2.555793 0.000000 7.957597 3.104145 4.785662 4.375473 1.399224 3.484166 2.494847 2.427023 0.000000 8.607663 4.617654 2.685395 3.651211 2.430182 4.592151 3.835153 1.404503 2.798974 0.000000 4.365003 3.591844 4.916313 3.806659 2.959336 1.402265 2.528828 3.593166 3.599928 4.607595 0.000000 4.366457 2.879992 5.292484 3.318337 3.788695 1.402957 2.487833 4.407382 4.801493 5.761451 2.431005 0.000000 8.941496 4.411660 4.948071 5.143696 2.424278 4.710648 3.791026 2.800423 1.398721 2.420170 4.608810 6.062781 0.000000 9.236382 5.031382 4.080680 4.854142 2.803021 5.163548 4.314910 2.427486 2.424292 1.396594 5.036633 6.467255 1.398286 0.000000 3.047323 4.769452 5.753126 4.661891 4.338337 2.424990 3.806083 4.821971 4.965182 5.785152 1.398052 2.805300 5.900608 6.261771 0.000000 3.048879 4.261417 6.074101 4.268430 4.943481 2.427968 3.781231 5.455737 5.898546 6.740619 2.808147 1.399661 7.098047 7.462958 2.435591 0.000000 2.117452 5.014080 6.262928 4.836353 5.140345 2.775568 4.269668 5.606298 5.942378 6.730070 2.406392 2.404352 7.007203 7.353734 1.394357 1.392110 0.000000 7.216211 3.687683 1.379453 1.209808 2.505523 3.394321 2.962375 1.482048 3.786869 2.498287 3.873002 4.089216 4.282358 3.781641 4.866855 5.037960 5.352422 0.000000 7.974773 3.051023 5.769528 5.067319 2.161747 3.600303 2.679275 3.416588 1.091654 3.890527 3.752977 4.839442 2.161984 3.412847 5.060825 5.916791 5.985203 4.664886 0.000000 9.083562 5.486609 2.301881 3.906183 3.419601 5.367234 4.716893 2.164074 3.893992 1.095046 5.357650 6.430860 3.415830 2.167696 6.414985 7.334225 7.308255 2.700808 4.985526 0.000000 5.202617 3.892499 4.845851 4.160340 2.634899 2.169473 2.757689 3.260710 2.959568 4.011555 1.091043 3.422190 3.768155 4.225734 2.156584 3.899179 3.395507 3.902734 3.200614 4.818621 0.000000 5.217793 2.619531 5.495524 3.322730 4.097168 2.163486 2.675722 4.700864 5.156091 6.101103 3.419346 1.094638 6.452832 6.852832 3.899887 2.169714 3.402382 4.265187 5.169797 6.750128 4.322258 0.000000 9.645755 5.176455 6.008657 6.219833 3.411469 5.549816 4.654029 3.891600 2.159591 3.409313 5.362055 6.910357 1.091191 2.161849 6.603098 7.916470 7.762609 5.373501 2.486439 4.318188 4.456154 7.313119 0.000000 10.125667 6.100654 4.704874 5.789016 3.893288 6.224560 5.405087 3.414948 3.412625 2.158035 6.006126 7.533646 2.161959 1.090267 7.168383 8.491133 8.311411 4.654785 4.313273 2.494718 5.132944 7.933669 2.491726 0.000000 3.119166 5.711704 6.273138 5.492723 4.981862 3.414117 4.687152 5.385735 5.434426 6.151807 2.160986 3.896508 6.190682 6.516171 1.091210 3.424552 2.168380 5.537513 5.542369 6.734075 2.481886 4.991093 6.800453 7.319019 0.000000 3.127058 4.944248 6.785241 4.886931 5.896599 3.416538 4.648921 6.366980 6.893907 7.685173 3.899898 2.161811 8.121010 8.468232 3.426910 1.091764 2.169143 5.798952 6.884712 8.230885 4.990929 2.497358 8.950061 9.503960 4.329258 0.000000 7.943864 5.524663 0.997162 2.342199 4.460513 5.057993 4.877053 3.249041 5.667349 3.681127 5.400566 5.459492 5.919794 5.076981 6.083091 6.130428 6.402215 1.981188 6.605346 3.240035 5.490782 5.584569 6.988544 5.684083 6.639287 6.711564 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6531865 0.1156668 0.1140012</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                            dictRef="x:label"
                            size="199">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="199">1.03563 0.96016 0.78926 1.06000 0.99074 0.40568 0.84362 0.72116 0.01422 0.03134 0.02916 1.13247 0.85917 0.97680 0.84986 1.34689 0.95773 1.09400 0.41269 0.33227 0.18096 1.13229 0.85946 0.94743 0.88208 1.23593 1.02845 1.20442 0.46705 0.25410 0.43522 1.13244 0.85919 0.97144 0.84975 1.06105 1.24557 1.10436 0.26481 0.38796 0.33221 1.17433 0.81371 0.75750 0.42294 0.87277 0.92161 0.82219 0.00415 -0.08450 0.03099 1.17433 0.81386 0.75753 0.41665 0.89689 0.83317 0.89353 -0.04645 0.06300 -0.16581 1.17451 0.81364 0.79013 0.37375 0.93707 0.69088 0.88412 0.10659 0.19777 0.07116 1.17428 0.81381 0.75136 0.46552 0.89271 0.88397 0.86058 -0.01163 0.01864 0.08445 1.17435 0.81401 0.75366 0.53450 0.87042 0.92410 0.83752 0.11477 0.12774 0.21625 1.17438 0.81393 0.75512 0.56797 0.86129 0.94143 0.81353 0.12653 0.07751 0.19576 1.17437 0.81394 0.75509 0.55529 0.92131 0.82051 0.88243 0.11786 0.22127 0.09300 1.17439 0.81397 0.75844 0.54530 0.89467 0.80986 0.90844 0.04665 0.18337 0.20501 1.17441 0.81409 0.75874 0.52250 0.86194 0.93767 0.81229 0.08131 0.14096 0.12698 1.17438 0.81411 0.75506 0.53216 0.88438 0.91050 0.82949 0.17575 -0.02385 0.17136 1.17436 0.81404 0.75589 0.50568 0.89546 0.82382 0.91128 -0.07854 0.16418 0.19405 1.17437 0.81404 0.75593 0.51817 0.92608 0.82689 0.87657 0.08921 0.18891 -0.00569 1.17451 0.81396 0.74917 0.67359 0.80924 0.85114 0.88420 0.08701 0.21107 0.11613 1.17453 0.81371 0.80541 0.21421 0.80973 0.90148 0.77462 0.13786 0.14994 0.12128 0.51544 0.21952 0.50979 0.20390 0.51576 0.22735 0.51039 0.21510 0.51689 0.24042 0.51695 0.24127 0.51467 0.23148 0.51416 0.22975 0.46805 0.14276</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3001 -0.8728 -3.1793</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0199</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.4242 -104.7763 -123.7339</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1805 -6.8378 0.1128</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.8873 8.5352 -10.4225 -4.1805 -6.8378 0.1128</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">281.6096 24.1026 51.2119 116.9096 0.5844 12.5715 71.6309 5.8892 14.8743 -9.2814</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6662.4463 -930.1999 -1165.6073 -7.1536 -441.5842 152.2559 -48.0244 -409.6209 51.5994 -1288.8195 -1266.8166 -355.1805 55.4962 -156.7081 45.4215</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="-5.620228"
                                 y3="0.223626"
                                 z3="-1.556419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.199204"
                                 y3="-0.387621"
                                 z3="2.613082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.012225"
                                 y3="2.450678"
                                 z3="-1.480566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.543616"
                                 y3="2.188495"
                                 z3="0.296029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.392606"
                                 y3="-0.618622"
                                 z3="0.53889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.178299"
                                 y3="-0.209891"
                                 z3="0.638688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.132277"
                                 y3="-0.358342"
                                 z3="1.34879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.986877"
                                 y3="0.324618"
                                 z3="-0.351794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.012324"
                                 y3="-1.880238"
                                 z3="0.710138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.158496"
                                 y3="-0.021158"
                                 z3="-1.074796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.330316"
                                 y3="-0.510542"
                                 z3="-0.739222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.311714"
                                 y3="0.206255"
                                 z3="1.385263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.176347"
                                 y3="-2.219968"
                                 z3="-0.013737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.746411"
                                 y3="-1.291718"
                                 z3="-0.916024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.589269"
                                 y3="-0.395069"
                                 z3="-1.366917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.5723"
                                 y3="0.333287"
                                 z3="0.771501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.699827"
                                 y3="0.031115"
                                 z3="-0.605254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.426955"
                                 y3="1.700137"
                                 z3="-0.448977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.573644"
                                 y3="-2.592305"
                                 z3="1.416456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.600926"
                                 y3="0.722849"
                                 z3="-1.742467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.47132"
                                 y3="-0.848475"
                                 z3="-1.329023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.182626"
                                 y3="0.431773"
                                 z3="2.448694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.63705"
                                 y3="-3.203395"
                                 z3="0.128816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.650004"
                                 y3="-1.551258"
                                 z3="-1.477263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.700271"
                                 y3="-0.634396"
                                 z3="-2.428132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.438556"
                                 y3="0.663175"
                                 z3="1.351787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.615866"
                                 y3="3.362987"
                                 z3="-1.474945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C14H9IO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">343.05246999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9IO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,15,16,6,17,5,8,7,18,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27IO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s1s15s16;s3s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 7.184995 0.000000 7.951092 5.301032 0.000000 6.729432 3.481914 2.319880 0.000000 7.367466 2.404131 3.725954 2.942731 0.000000 4.973648 2.413987 4.663616 2.972316 2.605106 0.000000 6.470722 1.266401 4.407953 2.786374 1.520564 1.497962 0.000000 7.702556 3.534622 2.407260 2.444732 1.426947 3.359329 2.607290 0.000000 8.235253 3.022665 4.853454 4.345477 1.415998 3.602116 2.501724 2.447394 0.000000 8.795333 4.742590 2.754734 3.687726 2.465627 4.666845 3.891718 1.419502 2.820617 0.000000 4.428336 3.686799 4.526698 3.445021 3.009910 1.418498 2.553848 3.442580 3.892295 4.527863 0.000000 4.427196 2.857436 5.652155 3.642611 3.888285 1.419571 2.508623 4.637808 4.848356 6.002234 2.447524 0.000000 9.259090 4.372763 5.032067 5.144100 2.459967 4.840352 3.819489 2.829141 1.412218 2.441502 4.874267 6.161378 0.000000 9.510011 5.084748 4.163128 4.882505 2.847847 5.276386 4.366067 2.454966 2.449044 1.408963 5.139519 6.651371 1.414476 0.000000 3.099259 4.859633 5.411556 4.388071 4.420115 2.459183 3.844897 4.742313 5.262561 5.767318 1.411488 2.830746 6.197071 6.414681 0.000000 3.102459 4.258564 6.382952 4.539673 5.060685 2.458439 3.812545 5.671535 6.007619 6.988424 2.832106 1.407806 7.258095 7.684525 2.463674 0.000000 2.151678 5.073014 6.264822 4.844937 5.259668 2.821981 4.319142 5.699911 6.165403 6.874577 2.434322 2.433041 7.259410 7.569210 1.412481 1.415283 0.000000 7.284869 3.904140 1.403577 1.254518 2.520655 3.408603 3.024151 1.488290 3.808581 2.520464 3.545968 4.424225 4.314745 3.814342 4.621965 5.324509 5.393881 0.000000 8.277636 2.860355 5.832390 5.017206 2.167562 3.722098 2.659457 3.435973 1.094699 3.915213 4.172970 4.788416 2.180079 3.442805 5.468534 5.954478 6.227290 4.682565 0.000000 9.236533 5.636992 2.361770 3.956101 3.446856 5.420416 4.770365 2.167422 3.913437 1.093195 5.181207 6.708866 3.439324 2.182351 6.301532 7.610977 7.421102 2.711892 5.007886 0.000000 5.264253 4.025193 4.132236 3.590832 2.648802 2.186206 2.788412 2.893761 3.375086 3.731575 1.095417 3.444830 4.112961 4.261020 2.166269 3.927447 3.423562 3.297477 3.841937 4.384426 0.000000 5.282175 2.524191 6.091948 3.892612 4.187238 2.167147 2.681947 5.023840 5.095643 6.414648 3.431792 1.094718 6.466365 7.031730 3.925292 2.180337 3.433515 4.799408 4.931544 7.148429 4.340362 0.000000 10.014075 5.091066 6.099074 6.218502 3.447716 5.692857 4.676121 3.924403 2.174492 3.435743 5.716614 6.970809 1.095307 2.181320 6.992208 8.055799 8.051750 5.409528 2.507807 4.349529 4.954760 7.243267 0.000000 10.422771 6.155859 4.793056 5.830330 3.942756 6.343945 5.460723 3.446424 3.442428 2.174347 6.114902 7.729711 2.181914 1.094911 7.331851 8.730106 8.543067 4.692227 4.349871 2.518425 5.171445 8.125908 2.516966 0.000000 3.165791 5.820798 5.711671 5.090439 5.055207 3.449926 4.729130 5.215385 5.797363 6.044231 2.178195 3.924239 6.548128 6.654191 1.093515 3.454634 2.182866 5.138200 6.072942 6.482078 2.494412 5.018775 7.300642 7.468021 0.000000 3.169735 4.919741 7.268422 5.316320 6.025467 3.449642 4.683590 6.656049 6.963800 8.004488 3.925695 2.175627 8.256144 8.715404 3.454142 1.093598 2.185230 6.222721 6.837316 8.614595 5.021034 2.519121 9.036672 9.772879 4.358109 0.000000 7.888174 5.725903 0.994706 2.380232 4.467503 5.004025 4.901307 3.260491 5.694135 3.740624 4.921941 5.794103 5.978262 5.149553 5.640728 6.414255 6.333588 1.963000 6.620234 3.313965 4.702558 6.198024 7.055112 5.775449 5.959587 7.206623 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6584770 0.1119348 0.1086869</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= 197 197 197 197 197 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7875 NPrTT= 40576 LenC2= 7274 LenP2D= 24378.</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= 199 RedAO= T EigKep= 7.08D-04 NBF= 199</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199</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= 197 197 197 197 197 MxSgAt= 27 MxSgA2= 27.</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">-774.709361856299</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.653589280548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.055772575750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.902023718488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.248434437940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.951252047698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049228329210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.005185988359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053933940661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.007993719388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002807731029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.008897467240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000903747851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.008962273412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064806173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.008971100390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008826978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.008972480563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001380173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.008972604820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.008972617692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.008972619726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.008972619866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.008972619856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.008972619850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-775.008972620</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.642519284568e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.174390929140e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.449792359021e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=202154645.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      139795 IEndB=      139795 NGot=   939524096 MDV=   741369352</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   741369352 LenY=   741329310</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=  19900 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">9.04912027e-01 -3.43385303e-01 -1.25083020e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">53 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010429077 0.001094925 -0.005459967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004707521 0.004122380 0.079881647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017603719 0.013108849 -0.021369447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053623328 0.013816706 0.045677179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007583802 -0.000778639 0.006886883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007510327 0.000657747 0.006315222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005543269 -0.002270675 -0.071550243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001942920 0.006343086 -0.001883141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000986248 -0.007104346 0.005180821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007928276 0.007090157 -0.008230804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005704713 -0.002839109 -0.004574343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004039373 0.004057039 0.008439962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003762834 -0.011746863 0.000824503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008955763 -0.000258543 -0.006659095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002825369 -0.007971739 -0.011134280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002540371 0.008901275 0.014302725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009612684 -0.000757400 -0.007668640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037002349 -0.013075198 -0.030096109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001578298 -0.001138771 0.001471281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001392289 -0.000633305 0.001541385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001879748 -0.001414526 -0.001302293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000818873 -0.000343038 -0.000411712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001020648 -0.002757414 -0.000056560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002635537 -0.000603351 -0.001712667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000876173 -0.000740797 -0.001291858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001199571 0.000707707 -0.000221003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001008272 -0.005466159 0.003100554</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079881647</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016452375</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">-775.022648490884</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.022944845701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000296354817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.022944438212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000407489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.022945586673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001148461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.022946384527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000797854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.022946695341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000310814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.022946698878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.022946699227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.022946699274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.022946699327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-775.022946699</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.633321986182e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.143787054970e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.435070643779e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=202154645.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      139795 IEndB=      139795 NGot=   939524096 MDV=   741369352</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   741369352 LenY=   741329310</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=  19900 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="199">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199</array>
                     <array dataType="xsd:string" dictRef="x:label" size="199">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="199">-18.822879 -18.779112 -18.762438 -10.051570 -10.001840 -9.969864 -9.951452 -9.946445 -9.936412 -9.934925 -9.933327 -9.933261 -9.932525 -9.931880 -9.931156 -9.930187 -9.924851 -1.029072 -0.957880 -0.948130 -0.810812 -0.803195 -0.729042 -0.719796 -0.708267 -0.698701 -0.648622 -0.625378 -0.592710 -0.570411 -0.568936 -0.552424 -0.518191 -0.496065 -0.470546 -0.438798 -0.434678 -0.431139 -0.423208 -0.419397 -0.413195 -0.405486 -0.398411 -0.395896 -0.374572 -0.366083 -0.356040 -0.346255 -0.342166 -0.334993 -0.329136 -0.321163 -0.319981 -0.289613 -0.268792 -0.257129 -0.255334 -0.248279 -0.246336 -0.243414 -0.222115 -0.211147 -0.112121 -0.098971 -0.074557 -0.065474 -0.057554 -0.018257 -0.014899 0.028012 0.035813 0.044888 0.047938 0.080240 0.086401 0.091203 0.096061 0.115164 0.117769 0.131616 0.135590 0.142844 0.148761 0.153501 0.163376 0.170554 0.183648 0.194131 0.196899 0.210055 0.221977 0.232432 0.240477 0.249111 0.260481 0.265756 0.271426 0.278117 0.281767 0.292912 0.302313 0.315287 0.321683 0.333926 0.335605 0.338465 0.344482 0.350836 0.355116 0.361789 0.366117 0.370795 0.379062 0.386522 0.390943 0.395266 0.405434 0.410499 0.416195 0.422973 0.427495 0.441846 0.455980 0.458015 0.472485 0.476492 0.484349 0.491741 0.497619 0.510734 0.530822 0.547943 0.564703 0.588895 0.596385 0.604643 0.612226 0.616401 0.630123 0.638269 0.663099 0.670972 0.678025 0.702436 0.731746 0.736891 0.757800 0.773992 0.790007 0.810705 0.816405 0.837854 0.869583 0.883913 0.900983 0.904423 0.919565 0.936157 0.946546 0.974867 0.980409 0.997661 1.013822 1.020731 1.039302 1.060402 1.068090 1.110991 1.127659 1.146437 1.186909 1.189176 1.229432 1.247547 1.302928 1.355003 1.449760 1.460936 1.625291 1.680412 1.747064 12.939924 22.238445 22.382339 22.473273 22.511390 22.546364 22.554201 22.556120 22.593702 22.643609 22.665061 22.676629 22.681886 22.757854 22.761810 41.454894 41.528265 41.561628</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="199">29.116114 29.116609 29.116855 15.955790 15.954870 15.957708 15.953288 15.952692 15.955644 15.954076 15.955550 15.954447 15.953414 15.954732 15.954343 15.954862 15.954264 2.505440 2.612520 2.848962 1.537455 1.488334 1.590115 1.623172 1.541189 1.633173 0.950776 1.663357 1.545707 1.494778 1.557039 1.597569 1.435128 1.265628 1.499792 1.521189 1.467501 1.407623 2.060566 1.371813 1.424169 1.505631 1.318694 1.223049 1.956413 1.476406 1.805845 1.156815 1.652292 1.488858 1.474635 1.388012 1.367977 2.291262 1.140310 1.409639 1.253990 1.157228 2.270478 0.596071 1.029586 2.344654 1.839989 1.799296 1.262768 1.438610 1.410540 1.802148 1.893743 1.550131 0.267083 0.262931 0.361284 1.795794 1.455465 1.740212 1.165771 1.253417 1.361363 1.342745 1.603329 1.846595 1.436121 1.208289 1.740192 1.410263 1.289769 1.479973 1.420570 1.211518 1.078958 1.228572 1.445726 1.414492 2.051560 1.383920 1.617669 1.660955 1.503344 1.354688 1.505619 1.510767 1.852373 1.831135 1.911093 1.495206 1.616911 1.934723 1.636760 1.680828 1.839603 1.649208 1.654953 2.039553 1.942138 2.077079 1.627525 2.350702 1.882978 1.951212 1.815182 1.939793 2.323633 2.250577 1.659887 2.032358 1.799374 2.034849 2.451697 2.537202 2.214307 1.913630 1.960885 2.551300 2.247634 3.200889 2.309551 2.884837 2.053554 2.655591 2.434566 2.326728 2.360774 2.685515 2.381596 2.509012 1.227301 2.605113 2.569324 2.743205 2.739789 2.502788 2.497184 2.682082 2.842336 2.683243 2.819373 2.831939 2.442387 2.849676 2.967035 2.896964 2.806212 2.924521 2.661505 2.887503 2.693249 2.582620 2.606794 2.856100 2.632764 2.871636 2.927614 2.591681 2.721793 2.790506 3.014887 2.917182 4.776811 5.137502 5.280516 2.840313 57.402239 57.403636 57.404646 57.395724 57.406627 57.404482 57.399588 57.394399 57.393003 57.389484 57.398514 57.397632 57.381330 57.385188 105.852297 105.842565 105.840938</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.633321986182D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3012.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T08:41:39.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">I O O O C C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.119030 -0.142827 -0.446434 -0.208781 0.264314 0.363289 -0.039622 0.066320 -0.367318 -0.327452 -0.355059 -0.340094 -0.230888 -0.223332 -0.160231 -0.164477 -0.370025 0.097239 0.265042 0.286302 0.256895 0.274515 0.242691 0.241780 0.253852 0.256087 0.389184</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                               delimiter="|"
                               dictRef="x:label"
                               size="199">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="199">1.03639 0.95914 0.77740 1.05452 0.99963 0.40305 0.84676 0.73483 0.01379 0.02902 0.03090 1.13256 0.85911 0.97832 0.87561 1.34199 0.96065 1.05468 0.43584 0.35249 0.20771 1.13236 0.85938 0.95240 0.89283 1.23008 1.04251 1.17398 0.46967 0.26793 0.41499 1.13255 0.85911 0.97657 0.86900 1.03629 1.23378 1.09957 0.28584 0.39748 0.34127 1.17437 0.81374 0.75484 0.46166 0.87071 0.90147 0.82019 -0.01210 -0.05325 0.01867 1.17437 0.81388 0.75650 0.44146 0.89746 0.79508 0.91041 -0.08393 0.17448 -0.23762 1.17460 0.81365 0.78896 0.41171 0.92361 0.67970 0.86469 0.08314 0.19215 0.06438 1.17432 0.81384 0.75035 0.48174 0.88720 0.87269 0.85548 -0.00131 -0.00629 0.07424 1.17440 0.81400 0.75540 0.55261 0.86350 0.90448 0.84155 0.10871 0.13484 0.21178 1.17440 0.81397 0.75517 0.57106 0.85975 0.92051 0.82401 0.12159 0.09412 0.19764 1.17440 0.81394 0.75522 0.56976 0.92705 0.76674 0.91292 0.12340 0.22651 0.07500 1.17441 0.81399 0.75771 0.55705 0.90145 0.74923 0.95181 0.03349 0.19871 0.20272 1.17444 0.81411 0.75915 0.53218 0.86003 0.91738 0.81802 0.08776 0.14349 0.11623 1.17441 0.81413 0.75557 0.54256 0.88283 0.89141 0.83202 0.17291 0.00425 0.15008 1.17439 0.81407 0.75637 0.51794 0.89325 0.78137 0.93891 -0.10132 0.20448 0.18142 1.17440 0.81407 0.75633 0.53073 0.93696 0.78022 0.89481 0.08948 0.21638 -0.03274 1.17458 0.81398 0.75011 0.68580 0.80122 0.80406 0.90212 0.08678 0.25879 0.08335 1.17462 0.81374 0.80305 0.26755 0.79176 0.88705 0.76510 0.14320 0.15284 0.11178 0.51284 0.22138 0.51082 0.20647 0.51376 0.23307 0.50911 0.21065 0.51442 0.24500 0.51444 0.24569 0.51327 0.23486 0.51297 0.23322 0.47099 0.13888</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">I O O O C C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.114572 -0.198952 -0.436139 -0.231455 0.249719 0.357913 0.003415 0.097730 -0.361263 -0.332212 -0.344953 -0.340576 -0.222792 -0.220168 -0.160888 -0.160635 -0.360781 0.089310 0.265785 0.282707 0.253165 0.280242 0.240587 0.239867 0.251870 0.253809 0.390125</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">9.05842188e-01 -4.01843643e-01 -1.32659137e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3024 -1.0214 -3.3719</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2088</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.8285 -108.5244 -121.9883</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.6046 -7.3459 -2.4406</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.2852 4.5894 -8.8746 -4.6046 -7.3459 -2.4406</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">286.5801 14.7392 51.2129 125.9780 -10.4768 18.3631 67.9021 6.2300 15.6565 -8.0594</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6910.4262 -874.4394 -1229.0259 60.4879 -430.9191 222.9876 2.2571 -388.2088 121.3892 -1345.3877 -1322.9679 -351.6080 61.8313 -142.8452 68.9693</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-775.0229467</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.461E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.865E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.1859575,3.4120705,-6.598028,-3.4233981,-5.46146,-1.8145165</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H9I1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9058422 -0.4018436 -1.3265914</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="-5.62022847"
                        y3="0.2236258"
                        z3="-1.55641948">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003721 -0.000006843 -0.000004390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000029196 0.000003118 -0.000082753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000032356 0.000017586 0.000019040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000116456 0.000101223 0.000074525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000024750 -0.000105487 0.000067383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000042044 -0.000000651 -0.000073427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000098800 0.000006853 0.000074880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000047779 0.000077122 -0.000014571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000033922 0.000071474 -0.000004013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000014355 0.000020572 0.000023048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008194 0.000002663 0.000035813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012931 -0.000015851 -0.000009816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000037348 0.000022248 -0.000036416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001118 -0.000049843 0.000028268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000042079 0.000006877 0.000007777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000013724 0.000005984 0.000016323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000057942 -0.000011069 -0.000025341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000204871 -0.000172951 -0.000096818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004468 -0.000002063 0.000000108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002354 -0.000004967 0.000005537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014676 -0.000003563 -0.000006903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003077 -0.000001534 -0.000002245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001088 0.000007386 0.000012850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004158 0.000003579 0.000005536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000009196 0.000003003 0.000000521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001006 -0.000001888 -0.000019312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010597 0.000027025 0.000004396</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.19920361"
                        y3="-0.38762129"
                        z3="2.61308226"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.01222497"
                        y3="2.45067786"
                        z3="-1.48056598"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.54361623"
                        y3="2.18849475"
                        z3="0.29602942"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.39260637"
                        y3="-0.61862168"
                        z3="0.53889008"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.17829923"
                        y3="-0.20989145"
                        z3="0.63868819"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.13227654"
                        y3="-0.35834168"
                        z3="1.3487903"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.98687655"
                        y3="0.32461797"
                        z3="-0.35179444"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.01232425"
                        y3="-1.8802376"
                        z3="0.71013833"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.15849629"
                        y3="-0.02115794"
                        z3="-1.07479647"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.33031635"
                        y3="-0.51054174"
                        z3="-0.73922189"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.31171438"
                        y3="0.20625533"
                        z3="1.38526265"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.17634669"
                        y3="-2.21996806"
                        z3="-0.01373689"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.74641144"
                        y3="-1.29171815"
                        z3="-0.91602363"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.58926938"
                        y3="-0.39506868"
                        z3="-1.36691746"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.57230017"
                        y3="0.33328749"
                        z3="0.77150137"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.69982737"
                        y3="0.03111467"
                        z3="-0.60525354"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.42695508"
                        y3="1.70013683"
                        z3="-0.4489766"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.5736443"
                        y3="-2.59230496"
                        z3="1.41645645"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.60092631"
                        y3="0.72284923"
                        z3="-1.74246748"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.47132028"
                        y3="-0.84847495"
                        z3="-1.32902286"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.18262568"
                        y3="0.43177313"
                        z3="2.44869388"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.63705034"
                        y3="-3.20339504"
                        z3="0.12881566"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.65000442"
                        y3="-1.55125841"
                        z3="-1.47726279"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.70027099"
                        y3="-0.63439603"
                        z3="-2.42813188"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.43855585"
                        y3="0.6631754"
                        z3="1.35178714"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.61586577"
                        y3="3.36298721"
                        z3="-1.47494534"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">343.05246999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H9IO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,15,16,6,17,5,8,7,18,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27IO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s1s15s16;s3s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235568</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H9IO3)]</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="-5.62023"
                        y3="0.22363"
                        z3="-1.55642"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.1992"
                        y3="-0.38762"
                        z3="2.61308"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.01222"
                        y3="2.45068"
                        z3="-1.48057"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.54362"
                        y3="2.1885"
                        z3="0.29603"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.39261"
                        y3="-0.61862"
                        z3="0.53889"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.1783"
                        y3="-0.20989"
                        z3="0.63869"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.13228"
                        y3="-0.35834"
                        z3="1.34879"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.98688"
                        y3="0.32462"
                        z3="-0.35179"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.01232"
                        y3="-1.88024"
                        z3="0.71014"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.1585"
                        y3="-0.02116"
                        z3="-1.0748"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.33032"
                        y3="-0.51054"
                        z3="-0.73922"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.31171"
                        y3="0.20626"
                        z3="1.38526"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.17635"
                        y3="-2.21997"
                        z3="-0.01374"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.74641"
                        y3="-1.29172"
                        z3="-0.91602"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.58927"
                        y3="-0.39507"
                        z3="-1.36692"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.5723"
                        y3="0.33329"
                        z3="0.7715"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.69983"
                        y3="0.03112"
                        z3="-0.60525"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.42696"
                        y3="1.70014"
                        z3="-0.44898"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.57364"
                        y3="-2.59231"
                        z3="1.41646"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.60093"
                        y3="0.72285"
                        z3="-1.74247"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.47132"
                        y3="-0.84848"
                        z3="-1.32902"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.18263"
                        y3="0.43177"
                        z3="2.44869"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.63705"
                        y3="-3.20339"
                        z3="0.12882"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.6500"
                        y3="-1.55126"
                        z3="-1.47726"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.70027"
                        y3="-0.6344"
                        z3="-2.42813"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.43856"
                        y3="0.66318"
                        z3="1.35179"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.61587"
                        y3="3.36299"
                        z3="-1.47495"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <formula concise="C14H9IO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">343.05246999999986</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/C14H9IO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,15,16,6,17,5,8,7,18,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27IO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s1s15s16;s3s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;/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-11681.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=000235568-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">000235568</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">127 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">126.9004000 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 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">0.000251 0.000069 0.121881 0.032947</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.121748e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1170.3613147777</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">199</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">463</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">199</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="-5.620228"
                                 y3="0.223626"
                                 z3="-1.556419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.199204"
                                 y3="-0.387621"
                                 z3="2.613082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.012225"
                                 y3="2.450678"
                                 z3="-1.480566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.543616"
                                 y3="2.188495"
                                 z3="0.296029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.392606"
                                 y3="-0.618622"
                                 z3="0.53889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.178299"
                                 y3="-0.209891"
                                 z3="0.638688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.132277"
                                 y3="-0.358342"
                                 z3="1.34879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.986877"
                                 y3="0.324618"
                                 z3="-0.351794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.012324"
                                 y3="-1.880238"
                                 z3="0.710138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.158496"
                                 y3="-0.021158"
                                 z3="-1.074796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.330316"
                                 y3="-0.510542"
                                 z3="-0.739222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.311714"
                                 y3="0.206255"
                                 z3="1.385263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.176347"
                                 y3="-2.219968"
                                 z3="-0.013737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.746411"
                                 y3="-1.291718"
                                 z3="-0.916024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.589269"
                                 y3="-0.395069"
                                 z3="-1.366917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.5723"
                                 y3="0.333287"
                                 z3="0.771501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.699827"
                                 y3="0.031115"
                                 z3="-0.605254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.426955"
                                 y3="1.700137"
                                 z3="-0.448977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.573644"
                                 y3="-2.592305"
                                 z3="1.416456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.600926"
                                 y3="0.722849"
                                 z3="-1.742467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.47132"
                                 y3="-0.848475"
                                 z3="-1.329023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.182626"
                                 y3="0.431773"
                                 z3="2.448694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.63705"
                                 y3="-3.203395"
                                 z3="0.128816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.650004"
                                 y3="-1.551258"
                                 z3="-1.477263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.700271"
                                 y3="-0.634396"
                                 z3="-2.428132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.438556"
                                 y3="0.663175"
                                 z3="1.351787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.615866"
                                 y3="3.362987"
                                 z3="-1.474945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C14H9IO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">343.05246999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9IO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,15,16,6,17,5,8,7,18,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27IO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s1s15s16;s3s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 7.184995 0.000000 7.951091 5.301032 0.000000 6.729431 3.481914 2.319880 0.000000 7.367465 2.404130 3.725954 2.942732 0.000000 4.973647 2.413987 4.663615 2.972316 2.605105 0.000000 6.470722 1.266401 4.407953 2.786375 1.520563 1.497963 0.000000 7.702556 3.534621 2.407260 2.444732 1.426947 3.359329 2.607290 0.000000 8.235252 3.022665 4.853454 4.345478 1.415998 3.602116 2.501724 2.447394 0.000000 8.795333 4.742589 2.754734 3.687726 2.465626 4.666845 3.891717 1.419501 2.820617 0.000000 4.428336 3.686798 4.526698 3.445021 3.009910 1.418498 2.553848 3.442581 3.892294 4.527863 0.000000 4.427195 2.857435 5.652155 3.642611 3.888284 1.419571 2.508624 4.637808 4.848356 6.002233 2.447525 0.000000 9.259090 4.372763 5.032067 5.144101 2.459967 4.840352 3.819489 2.829141 1.412218 2.441502 4.874267 6.161377 0.000000 9.510010 5.084748 4.163128 4.882505 2.847847 5.276386 4.366067 2.454966 2.449044 1.408962 5.139519 6.651370 1.414476 0.000000 3.099259 4.859633 5.411556 4.388070 4.420114 2.459183 3.844896 4.742313 5.262560 5.767317 1.411488 2.830746 6.197070 6.414680 0.000000 3.102458 4.258564 6.382952 4.539673 5.060685 2.458439 3.812546 5.671536 6.007619 6.988423 2.832106 1.407806 7.258095 7.684524 2.463673 0.000000 2.151677 5.073014 6.264822 4.844936 5.259667 2.821981 4.319142 5.699911 6.165403 6.874576 2.434322 2.433041 7.259410 7.569209 1.412481 1.415283 0.000000 7.284868 3.904140 1.403577 1.254518 2.520656 3.408602 3.024152 1.488291 3.808581 2.520464 3.545968 4.424225 4.314746 3.814342 4.621965 5.324509 5.393881 0.000000 8.277635 2.860355 5.832390 5.017207 2.167561 3.722098 2.659456 3.435973 1.094698 3.915213 4.172969 4.788415 2.180079 3.442805 5.468533 5.954477 6.227290 4.682565 0.000000 9.236532 5.636991 2.361770 3.956100 3.446855 5.420415 4.770364 2.167421 3.913437 1.093195 5.181207 6.708865 3.439324 2.182351 6.301531 7.610977 7.421101 2.711892 5.007885 0.000000 5.264253 4.025193 4.132236 3.590832 2.648802 2.186206 2.788412 2.893762 3.375085 3.731575 1.095417 3.444830 4.112961 4.261020 2.166269 3.927447 3.423562 3.297477 3.841936 4.384425 0.000000 5.282174 2.524192 6.091948 3.892613 4.187238 2.167147 2.681948 5.023840 5.095643 6.414648 3.431792 1.094718 6.466366 7.031730 3.925292 2.180337 3.433515 4.799408 4.931544 7.148428 4.340363 0.000000 10.014074 5.091065 6.099074 6.218502 3.447715 5.692857 4.676120 3.924402 2.174492 3.435743 5.716614 6.970808 1.095307 2.181321 6.992207 8.055799 8.051750 5.409528 2.507806 4.349528 4.954760 7.243266 0.000000 10.422770 6.155859 4.793055 5.830329 3.942756 6.343944 5.460722 3.446424 3.442427 2.174346 6.114902 7.729711 2.181913 1.094911 7.331850 8.730105 8.543066 4.692226 4.349871 2.518424 5.171445 8.125908 2.516967 0.000000 3.165791 5.820798 5.711671 5.090439 5.055206 3.449926 4.729130 5.215385 5.797363 6.044231 2.178195 3.924239 6.548128 6.654191 1.093515 3.454634 2.182865 5.138199 6.072941 6.482078 2.494412 5.018775 7.300642 7.468021 0.000000 3.169734 4.919741 7.268423 5.316321 6.025467 3.449642 4.683591 6.656050 6.963800 8.004487 3.925696 2.175627 8.256144 8.715403 3.454142 1.093598 2.185230 6.222721 6.837315 8.614595 5.021035 2.519121 9.036672 9.772879 4.358109 0.000000 7.888174 5.725902 0.994706 2.380231 4.467503 5.004024 4.901306 3.260491 5.694135 3.740623 4.921941 5.794103 5.978262 5.149553 5.640728 6.414255 6.333587 1.963000 6.620233 3.313964 4.702558 6.198024 7.055112 5.775448 5.959587 7.206624 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H9IO3</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="-4.239595"
                                 y3="0.264352"
                                 z3="-0.359691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.202516"
                                 y3="-2.283009"
                                 z3="1.546698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.162812"
                                 y3="2.887774"
                                 z3="0.882038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.018211"
                                 y3="1.171364"
                                 z3="1.943013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.05649"
                                 y3="-0.714766"
                                 z3="-0.063017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.516176"
                                 y3="-0.930215"
                                 z3="0.472667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.930629"
                                 y3="-1.342197"
                                 z3="0.743753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.443392"
                                 y3="0.655923"
                                 z3="0.024708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.76778"
                                 y3="-1.570257"
                                 z3="-0.938948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.500853"
                                 y3="1.149008"
                                 z3="-0.783764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.161223"
                                 y3="-0.135751"
                                 z3="-0.647587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.503917"
                                 y3="-1.3884"
                                 z3="1.347115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.817267"
                                 y3="-1.073772"
                                 z3="-1.742964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.179314"
                                 y3="0.291773"
                                 z3="-1.672592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.187149"
                                 y3="0.202055"
                                 z3="-0.8927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.852316"
                                 y3="-1.053542"
                                 z3="1.119938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.182868"
                                 y3="-0.257021"
                                 z3="-0.002254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.796377"
                                 y3="1.5411"
                                 z3="1.031109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.49098"
                                 y3="-2.628443"
                                 z3="-0.983552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.78574"
                                 y3="2.200258"
                                 z3="-0.690025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.931765"
                                 y3="0.214388"
                                 z3="-1.343004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.218006"
                                 y3="-2.003944"
                                 z3="2.206049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.351146"
                                 y3="-1.750877"
                                 z3="-2.418388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.993864"
                                 y3="0.67942"
                                 z3="-2.293131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.454084"
                                 y3="0.809786"
                                 z3="-1.761713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.631082"
                                 y3="-1.403104"
                                 z3="1.803523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.720381"
                                 y3="3.419204"
                                 z3="1.597074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C14H9IO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">343.05246999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9IO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,15,16,6,17,5,8,7,18,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27IO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s1s15s16;s3s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6584771 0.1119348 0.1086869</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= 7875 NPrTT= 40576 LenC2= 7274 LenP2D= 24378.</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= 199 RedAO= T EigKep= 7.08D-04 NBF= 199</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199</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= 197 198 198 198 198 MxSgAt= 27 MxSgA2= 27.</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">-774.726423982743</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.326335818987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.400088163755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.685650631903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.359314812916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-774.700166014789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014515382886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.011414739426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.311248724637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.012846867647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001432128221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.021703636432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008856768784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.022810706937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001107070505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.022840217730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029510794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.022847163885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006946154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.022847999864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000835980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.022848106231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.022848122909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.022848123496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.022848123733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.022848123718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.022848123744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-775.022848124</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.633323536148e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.143787097168e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.435070580652e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=202154969.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      140119 IEndB=      140119 NGot=   939524096 MDV=   741369028</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   741369028 LenY=   741328986</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=  19900 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523623 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=202023179.</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= 19900 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.01D-14 1.19D-09 XBig12= 5.99D+02 1.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 1.01D-14 1.19D-09 XBig12= 1.29D+02 1.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 1.01D-14 1.19D-09 XBig12= 7.49D-01 2.23D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 1.01D-14 1.19D-09 XBig12= 5.76D-04 2.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.01D-14 1.19D-09 XBig12= 1.33D-07 7.39D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.01D-14 1.19D-09 XBig12= 1.21D-11 4.36D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.01D-14 1.19D-09 XBig12= 2.37D-15 3.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 419 with 84 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 188.85 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">278.168 -13.718 150.159 -26.621 -11.798 138.212</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">467.914 -36.819 320.603 -60.058 -58.185 297.268</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">PT1899.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T08:53:30.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.82288 -18.77912 -18.76244 -10.05157 -10.00184 -9.96987 -9.95144 -9.94644 -9.93641 -9.93491 -9.93332 -9.93326 -9.93253 -9.93189 -9.93116 -9.93019 -9.92486 -1.02907 -0.95788 -0.94813 -0.81080 -0.80319 -0.72904 -0.71980 -0.70827 -0.69871 -0.64863 -0.62538 -0.59271 -0.57042 -0.56894 -0.55242 -0.51819 -0.49606 -0.47055 -0.43880 -0.43468 -0.43114 -0.42321 -0.41940 -0.41320 -0.40549 -0.39841 -0.39590 -0.37458 -0.36609 -0.35604 -0.34626 -0.34217 -0.33500 -0.32914 -0.32117 -0.31998 -0.28961 -0.26879 -0.25713 -0.25533 -0.24828 -0.24634 -0.24340 -0.22212 -0.21115</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.11212 -0.09897 -0.07457 -0.06547 -0.05755 -0.01826 -0.01490 0.02802 0.03580 0.04487 0.04787 0.08024 0.08642 0.09121 0.09606 0.11518 0.11778 0.13161 0.13559 0.14283 0.14877 0.15350 0.16337 0.17056 0.18365 0.19418 0.19691 0.21006 0.22201 0.23248 0.24051 0.24914 0.26051 0.26576 0.27144 0.27816 0.28176 0.29280 0.30232 0.31525 0.32168 0.33394 0.33561 0.33845 0.34448 0.35082 0.35514 0.36179 0.36614 0.37079 0.37908 0.38652 0.39098 0.39526 0.40544 0.41052 0.41619 0.42297 0.42749 0.44186 0.45600 0.45803 0.47252 0.47650 0.48433 0.49176 0.49761 0.51072 0.53085 0.54796 0.56472 0.58889 0.59639 0.60465 0.61222 0.61639 0.63011 0.63827 0.66311 0.67098 0.67804 0.70243 0.73172 0.73688 0.75778 0.77399 0.79000 0.81072 0.81639 0.83786 0.86958 0.88389 0.90098 0.90442 0.91955 0.93614 0.94655 0.97485 0.98039 0.99766 1.01378 1.02071 1.03934 1.06042 1.06811 1.11102 1.12767 1.14645 1.18691 1.18922 1.22950 1.24752 1.30292 1.35498 1.44975 1.46092 1.62527 1.68039 1.74706 12.93986 22.23845 22.38234 22.47328 22.51139 22.54636 22.55421 22.55612 22.59370 22.64361 22.66506 22.67664 22.68188 22.75785 22.76181 41.45490 41.52826 41.56162</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">I O O O C C C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">0.114508 -0.198921 -0.436173 -0.231439 0.249937 0.357924 0.003185 0.097940 -0.361178 -0.332381 -0.345004 -0.340426 -0.222795 -0.220247 -0.160939 -0.160661 -0.360682 0.089186 0.265746 0.282751 0.253191 0.280206 0.240573 0.239883 0.251873 0.253814 0.390129</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">I O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.114508 -0.198921 -0.046043 -0.231439 0.249937 0.357924 0.003185 0.097940 -0.095432 -0.049630 -0.091813 -0.060220 0.017777 0.019635 0.090934 0.093153 -0.360682 0.089186</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.01656799e-01 8.59097096e-01 -1.22966190e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.78167604e+02 -1.37181352e+01 1.50159421e+02 -2.66210263e+01 -1.17979715e+01 1.38211770e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.1075 -3.2603 -0.0004 0.0004 0.0005 5.0833 15.6336 39.8666 48.7370</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">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|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">15.3686 39.8520 48.7352 58.3695 93.3847 114.1490 126.2000 152.1871 194.5670 213.6597 251.5128 264.4839 302.7792 349.1436 384.1074 403.1014 412.5551 458.9665 471.6653 506.6735 573.6132 590.9178 597.8451 620.2922 641.2511 671.9714 691.1572 707.0802 733.3289 764.7851 782.0678 791.9451 838.3437 854.3878 894.2162 917.1517 969.7946 976.3109 989.9898 993.4308 1004.0269 1006.3990 1040.7826 1051.9759 1100.4098 1111.8604 1152.2108 1162.7457 1179.1421 1189.4878 1258.9082 1285.9809 1294.7501 1321.7301 1363.5407 1378.9186 1389.4103 1427.4967 1464.4443 1474.4178 1545.0803 1573.3747 1577.4921 1590.7771 1601.2074 1635.6090 3138.0564 3141.6002 3152.6645 3154.2107 3166.0526 3169.5450 3174.7398 3181.1580 3531.5293</array>
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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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               </property>
               <property>
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                        z3="0.53889"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.178299"
                        y3="-0.209891"
                        z3="0.638688"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.132277"
                        y3="-0.358342"
                        z3="1.34879"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.986877"
                        y3="0.324618"
                        z3="-0.351794"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.012324"
                        y3="-1.880238"
                        z3="0.710138"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.158496"
                        y3="-0.021158"
                        z3="-1.074796"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.330316"
                        y3="-0.510542"
                        z3="-0.739222"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.311714"
                        y3="0.206255"
                        z3="1.385263"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.176347"
                        y3="-2.219968"
                        z3="-0.013737"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.746411"
                        y3="-1.291718"
                        z3="-0.916024"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.589269"
                        y3="-0.395069"
                        z3="-1.366917"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.5723"
                        y3="0.333287"
                        z3="0.771501"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.699827"
                        y3="0.031115"
                        z3="-0.605254"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.426955"
                        y3="1.700137"
                        z3="-0.448977"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.573644"
                        y3="-2.592305"
                        z3="1.416456"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.600926"
                        y3="0.722849"
                        z3="-1.742467"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.47132"
                        y3="-0.848475"
                        z3="-1.329023"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.182626"
                        y3="0.431773"
                        z3="2.448694"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.63705"
                        y3="-3.203395"
                        z3="0.128816"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.650004"
                        y3="-1.551258"
                        z3="-1.477263"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.700271"
                        y3="-0.634396"
                        z3="-2.428132"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.438556"
                        y3="0.663175"
                        z3="1.351787"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.615866"
                        y3="3.362987"
                        z3="-1.474945"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">343.05246999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H9IO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,15,16,6,17,5,8,7,18,1,2,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:27IO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2s5s6;s5;s5;s8;s6;s6;s9;s10s13;s11;s12;s1s15s16;s3s4s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
