<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000096135</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="-4.9534"
                        y3="1.3675"
                        z3="-1.2279"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.2308"
                        y3="-1.6551"
                        z3="-0.4286"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.6789"
                        y3="2.3964"
                        z3="-0.3262"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.2399"
                        y3="-1.4185"
                        z3="0.1820"/>
                  <atom elementType="O" id="a5" x3="4.1220" y3="0.8101" z3="0.4271"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.8332"
                        y3="0.4577"
                        z3="0.3897"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5573"
                        y3="-0.0686"
                        z3="0.1856"/>
                  <atom elementType="C" id="a8" x3="1.8333" y3="0.2413" z3="0.0240"/>
                  <atom elementType="C" id="a9" x3="0.5580" y3="0.7680" z3="0.2291"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.3974"
                        y3="-1.4317"
                        z3="-0.0630"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.9932"
                        y3="-1.1218"
                        z3="-0.2244"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.8779"
                        y3="-1.9583"
                        z3="-0.2678"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.0612"
                        y3="-0.2198"
                        z3="0.3827"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.9846"
                        y3="1.1319"
                        z3="0.0721"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.2361"
                        y3="0.7008"
                        z3="0.6456"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.4168"
                        y3="1.8265"
                        z3="0.4367"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.2101"
                        y3="-2.1426"
                        z3="-0.1115"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.9890"
                        y3="-3.0223"
                        z3="-0.4606"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.8647"
                        y3="1.4604"
                        z3="0.5609"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.9321"
                        y3="1.5386"
                        z3="1.2814"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.0001"
                        y3="0.1391"
                        z3="1.1933"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1432"
                        y3="-2.6110"
                        z3="-0.5849"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.4598"
                        y3="2.9892"
                        z3="-0.2909"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
               </bondArray>
               <formula concise="C 9 H 8 I 1 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.00506999999993</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/C9H8INO4/c10-4-8(13)11-5-1-2-7(12)6(3-5)9(14)15/h1-3,11-12,14H,4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,9,15,7,8,11,13,14,1,6,2,4,3,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:23IOOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s7s8;s7;s2s8;s10s11;s4s6;s3s5s8;s1s13;s9;s10;s12;s6;s15;s15;s2;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-4359.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=000096135.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000096135</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 10 10 11 12 13 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">15 11 22 14 23 13 14 7 13 19 9 10 9 11 14 16 12 17 12 18 15 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">2.114 1.363 0.9725 1.3605 0.9811 1.2285 1.2342 1.3952 1.4025 1.0177 1.3949 1.3948 1.3949 1.3947 1.4564 1.0879 1.3949 1.0808 1.3948 1.087 1.5156 1.0948 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">11 14 7 7 13 6 6 9 9 9 11 7 7 8 7 7 12 2 2 8 10 10 11 4 4 6 3 3 5 1 1 1 13 13 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">22 23 13 19 19 9 10 10 11 14 14 8 16 16 12 17 17 8 12 12 11 18 18 6 15 15 5 8 8 13 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">109.0786 111.8522 128.1523 115.124 116.7233 120.0261 119.9714 120.0025 120.0006 119.142 120.8574 119.9964 119.0613 120.9377 119.9959 124.3737 115.6304 120.8754 119.1256 119.999 120.0056 119.2762 120.7182 126.8373 120.5494 112.6105 122.2493 112.3997 125.351 107.5099 111.565 111.6102 110.5066 108.4232 107.2052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">22 22 23 23 13 13 19 19 7 7 19 19 6 6 10 10 6 6 9 9 11 11 14 14 9 9 14 14 9 9 11 11 7 7 17 17 2 2 8 8 4 4 4 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">11 11 14 14 7 7 7 7 13 13 13 13 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">8 12 5 8 9 10 9 10 4 15 4 15 8 16 8 16 12 17 12 17 7 16 7 16 2 12 2 12 3 5 3 5 11 18 11 18 10 18 10 18 1 20 21 1 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">-179.9819 -0.05 -0.0472 -179.9869 179.9592 0.007 0.1964 -179.7557 -0.6102 179.9979 179.1493 -0.2426 -179.9541 0.8182 -0.002 -179.2297 179.9673 -0.0858 0.0152 179.9621 -0.0073 179.2057 179.9362 -0.8508 179.9348 0.0034 -0.0078 -179.9391 -30.0647 149.9978 149.8783 -30.0592 -0.019 179.9987 -179.9704 0.0474 -179.9228 0.0592 0.0097 179.9917 -87.2545 150.7747 33.5517 92.1804 -29.7905 -147.0134</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">114</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5565 NPrTT= 28527 LenC2= 5093 LenP2D= 17365.</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= 167 RedAO= T EigKep= 3.59D-04 NBF= 167</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167</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 20 out of a maximum of 114</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="63">0.00080 0.00204 0.01602 0.01693 0.01887 0.01984 0.02051 0.02085 0.02139 0.02154 0.02160 0.02167 0.02171 0.02192 0.02207 0.02361 0.03578 0.05926 0.06063 0.06517 0.12265 0.14869 0.15720 0.15853 0.15995 0.16026 0.16089 0.16322 0.16603 0.21112 0.22554 0.23187 0.23815 0.23973 0.24593 0.24889 0.25267 0.25899 0.28943 0.30266 0.34298 0.34419 0.34668 0.35136 0.35364 0.36231 0.37787 0.41999 0.42604 0.43879 0.44740 0.45375 0.46159 0.46650 0.47920 0.48430 0.50648 0.51582 0.52539 0.53091 0.54994 0.87975 0.91063</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.62354768D-08.</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">0.00049660 0.00000023</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000020 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="104">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="104">4.21591 2.63295 1.87334 2.68112 1.87883 2.40404 2.36320 2.69627 2.59760 1.94062 2.66579 2.68628 2.68010 2.70004 2.80890 2.06833 2.65317 2.06259 2.68004 2.07439 2.89691 2.07912 2.07996 1.92771 1.88036 2.23381 2.02630 2.02306 2.05194 2.14776 2.08349 2.06676 2.08592 2.13051 2.12736 2.10676 2.04907 2.08112 2.09010 2.11196 2.08171 2.11808 2.08339 2.12425 2.07710 2.08183 2.19236 2.01795 2.07286 2.10270 1.93940 2.24109 2.07423 1.83216 1.83058 1.90330 1.90576 1.91241 3.14115 -0.00080 0.00002 -3.14146 3.13938 -0.00222 -0.00556 3.13602 -0.00108 -3.13466 -3.13933 0.01027 3.14128 -0.00079 -0.00030 3.14082 -3.14112 0.00050 0.00046 -3.14110 -0.00025 -3.14138 3.14115 0.00001 -3.14131 0.00063 0.00048 -3.14076 -0.00232 3.13939 3.13907 -0.00240 -0.00008 3.14147 3.14149 -0.00015 3.14147 -0.00008 -0.00047 3.14116 3.09958 1.00255 -1.08663 -0.04923 -2.14627 2.04774</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="104">0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00007 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="104">0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00008 0.00001 0.00001 0.00008 -0.00002 0.00000 -0.00001 0.00001 0.00006 0.00005 -0.00005 -0.00007 0.00006 0.00005 -0.00003 -0.00014 -0.00015 -0.00026 0.00004 0.00006 0.00005 0.00007 -0.00003 -0.00008 -0.00004 -0.00009 -0.00002 -0.00005 -0.00004 -0.00006 0.00001 -0.00001 0.00003 0.00001 0.00038 0.00037 0.00036 0.00035 0.00001 -0.00001 0.00006 0.00004 -0.00001 0.00001 0.00002 0.00004 0.00047 0.00044 0.00041 0.00056 0.00054 0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="104">0.00009 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00007 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00006 0.00007 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00003 0.00007 -0.00007 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00007 -0.00003 0.00004 -0.00011 0.00007 -0.00012 0.00003 0.00002 -0.00002 0.00010 -0.00001 0.00002 0.00011 0.00005 0.00017 -0.00012 -0.00015 -0.00021 -0.00025 -0.00002 0.00024 0.00008 0.00034 0.00006 0.00009 0.00009 0.00012 0.00000 0.00003 -0.00004 -0.00001 -0.00004 -0.00007 -0.00010 -0.00013 0.00003 -0.00006 0.00009 0.00000 0.00069 0.00082 0.00062 0.00076 -0.00006 -0.00002 -0.00009 -0.00005 0.00002 -0.00003 0.00011 0.00007 -0.00092 -0.00087 -0.00090 -0.00116 -0.00111 -0.00114</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="104">0.00012 0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00002 -0.00007 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00002 -0.00003 0.00004 0.00000 -0.00004 0.00004 -0.00001 0.00005 -0.00004 0.00008 -0.00009 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00007 -0.00003 0.00000 -0.00007 0.00006 -0.00020 0.00005 0.00003 0.00006 0.00008 -0.00001 0.00000 0.00012 0.00011 0.00022 -0.00017 -0.00022 -0.00015 -0.00020 -0.00006 0.00010 -0.00008 0.00008 0.00009 0.00015 0.00014 0.00020 -0.00003 -0.00005 -0.00008 -0.00010 -0.00006 -0.00012 -0.00014 -0.00020 0.00004 -0.00007 0.00013 0.00001 0.00107 0.00119 0.00099 0.00111 -0.00005 -0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00013 0.00010 -0.00046 -0.00042 -0.00049 -0.00060 -0.00056 -0.00063</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="104">4.21603 2.63296 1.87334 2.68115 1.87880 2.40405 2.36318 2.69628 2.59759 1.94061 2.66577 2.68625 2.68009 2.70005 2.80882 2.06832 2.65318 2.06258 2.68003 2.07438 2.89684 2.07909 2.07998 1.92768 1.88036 2.23383 2.02629 2.02306 2.05195 2.14772 2.08351 2.06674 2.08589 2.13055 2.12736 2.10672 2.04911 2.08111 2.09015 2.11192 2.08178 2.11800 2.08341 2.12424 2.07709 2.08185 2.19231 2.01802 2.07283 2.10271 1.93933 2.24115 2.07403 1.83221 1.83061 1.90335 1.90584 1.91240 3.14115 -0.00068 0.00013 -3.14125 3.13921 -0.00244 -0.00571 3.13583 -0.00114 -3.13456 -3.13941 0.01035 3.14137 -0.00064 -0.00016 3.14101 -3.14115 0.00045 0.00038 -3.14120 -0.00031 -3.14150 3.14101 -0.00018 -3.14127 0.00055 0.00061 -3.14075 -0.00125 3.14058 3.14005 -0.00130 -0.00013 3.14145 3.14145 -0.00016 3.14148 -0.00009 -0.00035 3.14126 3.09913 1.00212 -1.08712 -0.04983 -2.14683 2.04710</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">0.000075 0.000013 0.003148 0.000497</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">-2.829154e-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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 10 10 11 12 13 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">15 11 22 14 23 13 14 7 13 19 9 10 9 11 14 16 12 17 12 18 15 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">2.231 1.3933 0.9913 1.4188 0.9942 1.2722 1.2506 1.4268 1.3746 1.0269 1.4107 1.4215 1.4182 1.4288 1.4864 1.0945 1.404 1.0915 1.4182 1.0977 1.533 1.1002 1.1007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="35">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">11 14 7 7 13 6 6 9 9 9 11 7 7 8 7 7 12 2 2 8 10 10 11 4 4 6 3 3 5 1 1 1 13 13 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">22 23 13 19 19 9 10 10 11 14 14 8 16 16 12 17 17 8 12 12 11 18 18 6 15 15 5 8 8 13 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">110.4497 107.7366 127.9882 116.0986 115.913 117.5673 123.0575 119.3751 118.4165 119.5143 122.0692 121.8886 120.7083 117.403 119.2395 119.7539 121.0066 119.273 121.3573 119.3697 121.7105 119.0092 119.2802 125.6128 115.6199 118.7659 120.4759 111.1193 128.4048 118.8449 104.9751 104.8847 109.0508 109.1918 109.573</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">22 22 23 23 13 13 19 19 7 7 19 19 6 6 10 10 6 6 9 9 11 11 14 14 9 9 14 14 9 9 11 11 7 7 17 17 2 2 8 8 4 4 4 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">11 11 14 14 7 7 7 7 13 13 13 13 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">8 12 5 8 9 10 9 10 4 15 4 15 8 16 8 16 12 17 12 17 7 16 7 16 2 12 2 12 3 5 3 5 11 18 11 18 10 18 10 18 1 20 21 1 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">179.9745 -0.0458 0.0013 -179.9925 179.8735 -0.1274 -0.3184 179.6808 -0.0619 -179.6029 -179.8704 0.5886 179.982 -0.0451 -0.0172 179.9557 -179.9727 0.0288 0.0264 -179.972 -0.0141 -179.9879 179.9746 0.0009 -179.9841 0.0358 0.0275 -179.9526 -0.1329 179.874 179.8554 -0.1377 -0.0044 179.9931 179.9941 -0.0085 179.9931 -0.0043 -0.0272 179.9753 177.5931 57.4417 -62.2593 -2.8207 -122.9722</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.9534"
                                 y3="1.3675"
                                 z3="-1.2279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.2308"
                                 y3="-1.6551"
                                 z3="-0.4286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.6789"
                                 y3="2.3964"
                                 z3="-0.3262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.2399"
                                 y3="-1.4185"
                                 z3="0.1820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.1220" y3="0.8101" z3="0.4271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.8332"
                                 y3="0.4577"
                                 z3="0.3897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.5573"
                                 y3="-0.0686"
                                 z3="0.1856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.8333" y3="0.2413" z3="0.0240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.5580" y3="0.7680" z3="0.2291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.3974"
                                 y3="-1.4317"
                                 z3="-0.0630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.9932"
                                 y3="-1.1218"
                                 z3="-0.2244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.8779"
                                 y3="-1.9583"
                                 z3="-0.2678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.0612"
                                 y3="-0.2198"
                                 z3="0.3827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.9846"
                                 y3="1.1319"
                                 z3="0.0721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.2361"
                                 y3="0.7008"
                                 z3="0.6456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.4168"
                                 y3="1.8265"
                                 z3="0.4367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.2101"
                                 y3="-2.1426"
                                 z3="-0.1115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.9890"
                                 y3="-3.0223"
                                 z3="-0.4606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.8647"
                                 y3="1.4604"
                                 z3="0.5609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.9321"
                                 y3="1.5386"
                                 z3="1.2814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.0001"
                                 y3="0.1391"
                                 z3="1.1933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.1432"
                                 y3="-2.6110"
                                 z3="-0.5849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.4598"
                                 y3="2.9892"
                                 z3="-0.2909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 8 I 1 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.00506999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8INO4/c10-4-8(13)11-5-1-2-7(12)6(3-5)9(14)15/h1-3,11-12,14H,4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,9,15,7,8,11,13,14,1,6,2,4,3,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:23IOOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s7s8;s7;s2s8;s10s11;s4s6;s3s5s8;s1s13;s9;s10;s12;s6;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9780125 0.1339868 0.1229801</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.09178 -0.08285 -0.04464 -0.02102 0.00803 0.01496 0.03051 0.04085 0.04317 0.04669 0.06961 0.08697 0.10677 0.10926 0.12452 0.12983 0.14548 0.16281 0.17771 0.18866 0.19384 0.20252 0.21612 0.23151 0.24377 0.24520 0.26123 0.26356 0.26966 0.27772 0.28926 0.29864 0.30354 0.30930 0.33188 0.33611 0.34428 0.36124 0.37063 0.37256 0.38800 0.39402 0.39896 0.40604 0.41440 0.42929 0.44652 0.45080 0.47565 0.48489 0.50801 0.51530 0.52194 0.56899 0.57979 0.59884 0.60701 0.62524 0.63986 0.65343 0.65933 0.67634 0.68250 0.69506 0.70670 0.74150 0.75026 0.76719 0.77563 0.78562 0.79807 0.80770 0.81738 0.83332 0.84034 0.88174 0.90780 0.93612 0.95150 0.95804 0.99546 1.00738 1.01670 1.05757 1.06308 1.07101 1.13022 1.13939 1.16686 1.18409 1.27272 1.31606 1.39005 1.43635 1.56585 1.67115 1.70375 1.74069 12.40619 22.24694 22.39686 22.49137 22.55973 22.57724 22.58121 22.66881 22.70881 22.78928 31.48410 41.45247 41.51662 41.52907 41.55031</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="167">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="167">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 y3="-2.680293"
                                 z3="-0.21845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.292762"
                                 y3="3.121916"
                                 z3="-0.36091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 8 I 1 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.00506999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8INO4/c10-4-8(13)11-5-1-2-7(12)6(3-5)9(14)15/h1-3,11-12,14H,4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,9,15,7,8,11,13,14,1,6,2,4,3,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:23IOOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s7s8;s7;s2s8;s10s11;s4s6;s3s5s8;s1s13;s9;s10;s12;s6;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 8.826253 0.000000 6.725130 4.298140 0.000000 4.426672 6.649874 7.041920 0.000000 8.628170 2.766263 2.318746 7.874324 0.000000 3.356341 5.662388 4.878689 2.354670 6.122759 0.000000 4.708872 4.237291 4.105875 2.994940 4.926878 1.426807 0.000000 6.604281 2.435072 2.396262 5.408381 2.466321 3.748282 2.472900 0.000000 5.189505 3.717699 2.697776 4.384082 3.698082 2.426674 1.410673 1.418249 0.000000 5.851063 3.739768 5.009569 2.910108 5.228792 2.503840 1.421518 2.857391 2.444997 0.000000 7.458681 1.393299 3.744227 5.351971 3.030677 4.269393 2.844008 1.428798 2.445715 2.464908 0.000000 7.115399 2.451355 4.847802 4.264056 4.441548 3.766660 2.437552 2.457726 2.799289 1.403995 1.418217 0.000000 3.259927 6.636601 6.252505 1.272165 7.409123 1.374592 2.517859 4.979181 3.742567 3.050193 5.260586 4.449181 0.000000 7.378317 2.899614 1.418788 6.807788 1.250554 4.932714 3.819916 1.486405 2.509560 4.343374 2.550699 3.836200 6.249737 0.000000 2.230962 8.088599 7.152788 2.378016 8.601018 2.503528 3.877586 6.251148 4.905517 4.575125 6.699798 5.967983 1.532979 7.389024 0.000000 4.704857 4.584687 2.256204 4.907321 3.923742 2.649775 2.182864 2.153662 1.094512 3.444387 3.425717 3.893615 4.022770 2.673696 4.903141 0.000000 5.906905 4.626269 6.064814 2.194969 6.307229 2.752704 2.179914 3.948854 3.433465 1.091475 3.455658 2.177462 2.768451 5.434744 4.273195 4.348350 0.000000 8.010970 2.690179 5.844074 4.693647 5.137959 4.659024 3.429620 3.450371 3.897008 2.161250 2.176957 1.097721 5.130526 4.723281 6.663186 4.991330 2.498715 0.000000 2.680043 6.147078 4.563185 3.226192 6.153025 1.026931 2.092733 3.969564 2.552625 3.392790 4.780206 4.530214 2.043980 4.912270 2.595339 2.326227 3.762883 5.502783 0.000000 2.730604 8.654672 7.866076 2.660380 9.269174 3.227735 4.524409 6.908434 5.597767 5.086684 7.282227 6.473980 2.159065 8.072229 1.100223 5.632474 4.667468 7.092797 3.375185 0.000000 2.729505 8.627076 7.803546 2.695141 9.219086 3.196429 4.495351 6.866464 5.552835 5.077424 7.254308 6.461016 2.161211 8.020386 1.100668 5.575713 4.677031 7.090188 3.327590 1.798149 0.000000 9.369270 0.991330 5.272340 6.747724 3.724002 6.095715 4.680062 3.267532 4.417174 3.892510 1.972099 2.493679 6.917804 3.883839 8.420120 5.372095 4.605355 2.301354 6.701955 8.934848 8.915906 0.000000 7.514892 4.813154 0.994234 8.035333 2.359553 5.856065 5.098336 3.246621 3.688927 5.964359 4.492382 5.699414 7.230645 1.964922 8.084611 3.215948 7.030611 6.646813 5.489430 8.796261 8.730719 5.804333 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7483733 0.1493792 0.1246314</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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5565 NPrTT= 28527 LenC2= 5083 LenP2D= 17227.</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= 167 RedAO= T EigKep= 3.79D-04 NBF= 167</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167</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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23.</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">-713.659223336387</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.442972346027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.216250990360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.832285964570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.389313618543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.914606575662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082320611092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.970091656346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055485080684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.977891839372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007800183026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.978546882178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000655042806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.978674278511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127396333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.978687274031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012995519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.978690461630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003187599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.978690582876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.978690597933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.978690599618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.978690599859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.978690599903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.978690599923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-713.978690600</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">7.038330883839e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.496026282036e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.163450324667e+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=100874405.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      104267 IEndB=      104267 NGot=   939524096 MDV=   841020424</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   841020424 LenY=   840992094</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=  14028 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">-3.47461911e-01 6.27225927e-01 3.41835554e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013994793 0.011567790 -0.018790116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025983327 0.007605246 -0.002372577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019730369 0.027819184 -0.010620392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000461607 -0.049633047 -0.007548299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030070595 -0.004034170 0.008251851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016866974 0.005428060 0.005262398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007767438 -0.004681292 -0.000612041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000402645 0.013108928 -0.000317310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010014702 0.003843660 0.001120608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009120039 -0.027588525 -0.005821029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003175755 -0.012510433 0.001760947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011574873 0.002778832 0.001492489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008418681 0.042636861 0.009429014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003229356 -0.013843599 0.003393014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011493300 -0.005024425 0.024367313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003868950 0.005426105 -0.001085913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011059220 0.003269712 0.001409933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001316542 -0.006630882 -0.001383186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002872292 0.004135159 0.000145027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002296524 0.009627085 -0.001518822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006061036 -0.001722066 -0.005075215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003118809 -0.015917698 -0.003411902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009658630 0.004339516 0.001924208</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049633047</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013112280</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">-714.001262112752</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.001271783541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009670788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.001271815513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.001271816807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.001271833884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.001271835244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.001271835261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.001271835261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-714.001271835</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.028375117020e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.465396218737e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.148681123078e+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=100874405.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      104267 IEndB=      104267 NGot=   939524096 MDV=   841020424</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   841020424 LenY=   840992094</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=  14028 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="167">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="167">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="167">-18.811768 -18.807385 -18.765903 -18.764143 -14.067136 -10.040004 -10.036012 -9.996835 -9.974426 -9.971604 -9.945836 -9.934135 -9.932578 -9.930915 -1.013189 -0.994188 -0.978442 -0.932293 -0.889198 -0.801507 -0.731166 -0.719539 -0.693896 -0.631750 -0.621361 -0.598794 -0.581866 -0.535070 -0.519810 -0.504504 -0.465253 -0.444215 -0.437091 -0.433134 -0.413837 -0.407882 -0.406678 -0.394984 -0.381801 -0.373505 -0.363798 -0.349026 -0.348441 -0.339077 -0.321730 -0.321054 -0.273862 -0.271764 -0.261063 -0.254207 -0.247574 -0.232165 -0.227181 -0.206069 -0.096268 -0.095457 -0.069641 -0.032742 0.005732 0.014250 0.020621 0.032204 0.033738 0.040094 0.070653 0.080864 0.100316 0.103253 0.126842 0.137496 0.140223 0.143747 0.159035 0.165780 0.179077 0.181416 0.207889 0.214700 0.241490 0.241667 0.248851 0.250925 0.263701 0.269343 0.276521 0.292951 0.298995 0.314516 0.325623 0.332683 0.333247 0.335721 0.362558 0.367643 0.369940 0.385660 0.399222 0.403952 0.404925 0.424647 0.429740 0.441303 0.461544 0.477977 0.483703 0.496410 0.505133 0.550973 0.568462 0.587355 0.597828 0.616431 0.630350 0.644747 0.652397 0.653620 0.680343 0.697555 0.707121 0.742465 0.757548 0.762849 0.772990 0.779049 0.791076 0.800835 0.805405 0.821728 0.854144 0.862180 0.887464 0.926736 0.935973 0.948168 0.991993 1.008320 1.025605 1.051645 1.076035 1.092506 1.130885 1.145435 1.171738 1.180340 1.263319 1.338699 1.380566 1.440944 1.590897 1.661071 1.721251 1.725637 12.746732 22.240870 22.379749 22.483394 22.546494 22.555294 22.567549 22.649310 22.692504 22.755898 31.475074 41.458571 41.505117 41.518344 41.546409</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="167">29.116254 29.116482 29.117443 29.116804 22.044309 15.956999 15.958148 15.956213 15.956286 15.957028 15.953730 15.953056 15.954139 15.954300 2.493639 2.583981 2.442492 2.858575 2.125927 1.618328 1.459284 1.581058 1.576580 1.089535 1.566923 1.555356 1.672925 1.645245 1.828672 1.476122 1.645520 1.042450 1.554786 1.790230 1.566097 1.747951 1.312393 1.944267 1.343025 2.055670 1.585609 1.635032 1.199612 2.150143 1.628846 2.132022 2.398242 1.847254 0.768382 1.285146 0.625627 2.213892 2.449199 1.811527 1.805890 1.311509 1.888064 1.916389 2.055746 1.067144 0.922371 0.261905 0.494580 1.559410 1.238792 1.630224 2.012226 1.764826 1.002221 1.497601 2.234268 2.238819 1.207166 1.714614 2.183219 1.806169 1.487772 1.811975 1.460640 1.247957 1.484224 1.238922 1.644216 1.246699 1.710341 1.499282 1.336332 1.753386 1.983654 1.438985 1.401055 2.431573 2.214286 1.413010 2.185999 2.276561 1.813257 1.503452 2.045607 1.977742 2.823349 1.559116 1.859679 3.139661 1.546179 2.984608 2.295345 2.622009 2.070662 2.728296 2.251579 2.661236 2.527822 2.392839 2.592754 2.666348 2.448222 2.012287 2.625792 1.757971 2.105291 2.213334 2.487775 2.405298 2.018954 2.560398 3.001536 2.712893 2.314658 2.930557 2.669670 2.790497 2.916615 2.893460 2.763681 2.786677 2.879843 2.581160 2.992661 2.914836 2.932876 2.704920 2.777428 2.820819 2.828700 2.791419 3.614136 3.256373 4.835535 5.011464 5.173215 5.088504 2.800598 57.408282 57.405222 57.404239 57.395253 57.390171 57.402094 57.395879 57.395658 57.382799 80.071444 105.853308 105.845790 105.845790 105.841447</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.028375117020D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3042.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-29T14:31:09.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">I O O O O N C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.133045 -0.372872 -0.425092 -0.201232 -0.212960 -0.439965 0.549172 0.224394 -0.545892 -0.337850 0.170965 -0.437256 0.271145 0.089596 -0.947584 0.263118 0.315379 0.230450 0.317088 0.278699 0.331751 0.359944 0.385958</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-10.04000 -10.03601 -9.99684 -9.97443 -9.97160 -9.94584 -9.93414 -9.93258 -9.93091 -1.01319 -0.99419 -0.97844 -0.93229 -0.88920 -0.80151 -0.73117 -0.71954 -0.69390 -0.63175 -0.62136 -0.59879 -0.58187 -0.53507 -0.51981 -0.50450 -0.46525 -0.44421 -0.43709 -0.43313 -0.41384 -0.40788 -0.40668 -0.39498 -0.38180 -0.37350 -0.36380 -0.34903 -0.34844 -0.33908 -0.32173 -0.32105 -0.27386 -0.27176 -0.26106 -0.25421 -0.24757 -0.23217 -0.22718 -0.20607</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.09627 -0.09546 -0.06964 -0.03274 0.00573 0.01425 0.02062 0.03220 0.03374 0.04009 0.07065 0.08086 0.10032 0.10325 0.12684 0.13750 0.14022 0.14375 0.15904 0.16578 0.17908 0.18142 0.20789 0.21470 0.24149 0.24167 0.24885 0.25093 0.26370 0.26934 0.27652 0.29295 0.29900 0.31452 0.32562 0.33268 0.33325 0.33572 0.36256 0.36764 0.36994 0.38566 0.39922 0.40395 0.40493 0.42465 0.42974 0.44130 0.46154 0.47798 0.48370 0.49641 0.50513 0.55097 0.56846 0.58736 0.59783 0.61643 0.63035 0.64475 0.65240 0.65362 0.68034 0.69755 0.70712 0.74246 0.75755 0.76285 0.77299 0.77905 0.79108 0.80084 0.80541 0.82173 0.85414 0.86218 0.88746 0.92674 0.93597 0.94817 0.99199 1.00832 1.02560 1.05164 1.07604 1.09251 1.13088 1.14543 1.17174 1.18034 1.26332 1.33870 1.38057 1.44094 1.59090 1.66107 1.72125 1.72564 12.74673 22.24087 22.37975 22.48339 22.54649 22.55529 22.56755 22.64931 22.69250 22.75590 31.47507 41.45857 41.50512 41.51834 41.54641</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="167">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="167">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="167">-18.81177 -18.80738 -18.76590 -18.76414 -14.06714 -10.04000 -10.03601 -9.99684 -9.97443 -9.97160 -9.94584 -9.93414 -9.93258 -9.93091 -1.01319 -0.99419 -0.97844 -0.93229 -0.88920 -0.80151 -0.73117 -0.71954 -0.69390 -0.63175 -0.62136 -0.59879 -0.58187 -0.53507 -0.51981 -0.50450 -0.46525 -0.44421 -0.43709 -0.43313 -0.41384 -0.40788 -0.40668 -0.39498 -0.38180 -0.37350 -0.36380 -0.34903 -0.34844 -0.33908 -0.32173 -0.32105 -0.27386 -0.27176 -0.26106 -0.25421 -0.24757 -0.23217 -0.22718 -0.20607 -0.09627 -0.09546 -0.06964 -0.03274 0.00573 0.01425 0.02062 0.03220 0.03374 0.04009 0.07065 0.08086 0.10032 0.10325 0.12684 0.13750 0.14022 0.14375 0.15904 0.16578 0.17908 0.18142 0.20789 0.21470 0.24149 0.24167 0.24885 0.25093 0.26370 0.26934 0.27652 0.29295 0.29900 0.31452 0.32562 0.33268 0.33325 0.33572 0.36256 0.36764 0.36994 0.38566 0.39922 0.40395 0.40493 0.42465 0.42974 0.44130 0.46154 0.47798 0.48370 0.49641 0.50513 0.55097 0.56846 0.58736 0.59783 0.61643 0.63035 0.64475 0.65240 0.65362 0.68034 0.69755 0.70712 0.74246 0.75755 0.76285 0.77299 0.77905 0.79108 0.80084 0.80541 0.82173 0.85414 0.86218 0.88746 0.92674 0.93597 0.94817 0.99199 1.00832 1.02560 1.05164 1.07604 1.09251 1.13088 1.14543 1.17174 1.18034 1.26332 1.33870 1.38057 1.44094 1.59090 1.66107 1.72125 1.72564 12.74673 22.24087 22.37975 22.48339 22.54649 22.55529 22.56755 22.64931 22.69250 22.75590 31.47507 41.45857 41.50512 41.51834 41.54641</array>
                        <matrix cols="167"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">I O O O O N C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.042298 -0.374921 -0.462018 -0.249114 -0.212174 -0.426095 0.544127 0.197053 -0.544926 -0.329037 0.147149 -0.377020 0.270805 0.105667 -0.840480 0.284974 0.312271 0.225209 0.303896 0.318206 0.317716 0.360597 0.385818</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">-5.05433170e-01 -6.08913318e-02 3.07414817e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2847 -0.1548 0.0781</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2963</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.0630 -87.0568 -103.4020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.5083 1.4897 0.2086</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.5557 14.4504 -1.8947 -6.5083 1.4897 0.2086</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">97.2113 -150.1782 -41.9444 142.7678 -47.7587 -7.2874 59.3825 -49.1729 -20.8436 -2.3887</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5978.0495 -1682.5987 -199.6708 638.3273 346.1705 580.2828 -67.4164 306.2376 -71.2555 -1182.1755 -967.2226 -382.7260 -24.9229 96.5576 223.3454</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">-714.0012718</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.265E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.689E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.3348819,10.7435483,-1.4086664,-4.8387574,1.1075813,0.1550768</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H8I1N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5054332 -0.0608913 0.0307415</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="-4.16543779"
                        y3="2.85346851"
                        z3="0.52044738">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000032003 0.000021637 0.000006341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007143 -0.000031418 -0.000003992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000025870 -0.000014175 0.000008335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004078 -0.000027995 -0.000013333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000018115 -0.000004745 0.000001022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000021593 -0.000004342 -0.000006048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000034881 -0.000000097 -0.000005723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000009497 0.000010391 -0.000000701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009352 -0.000005290 -0.000006108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000037001 0.000032813 0.000000946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000008109 0.000017232 -0.000005360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000013909 -0.000019530 -0.000004553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012190 0.000077359 0.000019363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002415 -0.000013692 0.000011511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003096 -0.000033956 -0.000000679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002242 -0.000004199 0.000011669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004239 -0.000004966 -0.000005668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011243 0.000001868 -0.000005418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002484 -0.000001505 0.000003726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001452 0.000008498 -0.000009372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007461 0.000011734 0.000001050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009040 -0.000000272 -0.000005560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009137 -0.000015349 0.000008551</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.3632724"
                        y3="-1.68930369"
                        z3="-0.244069"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.50579021"
                        y3="2.52239515"
                        z3="-0.26216467"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.24730264"
                        y3="-1.47629571"
                        z3="0.44567412"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.19848318"
                        y3="0.94341804"
                        z3="-0.39708144"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.86669622"
                        y3="0.42196208"
                        z3="0.25855253"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.57234072"
                        y3="-0.16560345"
                        z3="0.13530691"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.85569384"
                        y3="0.21967976"
                        z3="-0.13197325"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.52919688"
                        y3="0.70470389"
                        z3="-0.00317651"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.35413247"
                        y3="-1.57022846"
                        z3="0.14655662"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.06725464"
                        y3="-1.19330987"
                        z3="-0.11912464"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.95483812"
                        y3="-2.06193874"
                        z3="0.0199918"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.07568908"
                        y3="-0.21657287"
                        z3="0.40037411"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.9773938"
                        y3="1.18434785"
                        z3="-0.27551084"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.34922946"
                        y3="0.63013498"
                        z3="0.50623024"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.38617366"
                        y3="1.78976331"
                        z3="-0.01531517"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.20200948"
                        y3="-2.24928058"
                        z3="0.25290952"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.11901886"
                        y3="-3.14727285"
                        z3="0.02926921"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.90039511"
                        y3="1.44820893"
                        z3="0.24213037"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.86867846"
                        y3="0.38180754"
                        z3="1.4437788"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.00480553"
                        y3="0.40609371"
                        z3="-0.34904551"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.35883902"
                        y3="-2.68029307"
                        z3="-0.21845023"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.29276236"
                        y3="3.12191553"
                        z3="-0.36091033"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.00506999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H8INO4/c10-4-8(13)11-5-1-2-7(12)6(3-5)9(14)15/h1-3,11-12,14H,4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,9,15,7,8,11,13,14,1,6,2,4,3,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:23IOOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s7s8;s7;s2s8;s10s11;s4s6;s3s5s8;s1s13;s9;s10;s12;s6;s15;s15;s2;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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000096135</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H8INO4)]</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="-4.16544"
                        y3="2.85347"
                        z3="0.52045"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.36327"
                        y3="-1.6893"
                        z3="-0.24407"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.50579"
                        y3="2.5224"
                        z3="-0.26217"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.2473"
                        y3="-1.4763"
                        z3="0.44567"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.19848"
                        y3="0.94342"
                        z3="-0.39708"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.8667"
                        y3="0.42196"
                        z3="0.25855"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.57234"
                        y3="-0.1656"
                        z3="0.13531"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.85569"
                        y3="0.21968"
                        z3="-0.13197"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.5292"
                        y3="0.7047"
                        z3="-0.00318"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.35413"
                        y3="-1.57023"
                        z3="0.14656"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.06725"
                        y3="-1.19331"
                        z3="-0.11913"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.95484"
                        y3="-2.06194"
                        z3="0.01999"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.07569"
                        y3="-0.21657"
                        z3="0.40037"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.97739"
                        y3="1.18435"
                        z3="-0.27551"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.34923"
                        y3="0.63014"
                        z3="0.50623"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.38617"
                        y3="1.78976"
                        z3="-0.01532"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.20201"
                        y3="-2.24928"
                        z3="0.25291"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.11902"
                        y3="-3.14727"
                        z3="0.02927"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.9004"
                        y3="1.44821"
                        z3="0.24213"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.86868"
                        y3="0.38181"
                        z3="1.44378"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.00481"
                        y3="0.40609"
                        z3="-0.34905"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.35884"
                        y3="-2.68029"
                        z3="-0.21845"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.29276"
                        y3="3.12192"
                        z3="-0.36091"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
               </bondArray>
               <formula concise="C 9 H 8 I 1 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.00506999999993</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/C9H8INO4/c10-4-8(13)11-5-1-2-7(12)6(3-5)9(14)15/h1-3,11-12,14H,4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,9,15,7,8,11,13,14,1,6,2,4,3,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:23IOOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s7s8;s7;s2s8;s10s11;s4s6;s3s5s8;s1s13;s9;s10;s12;s6;s15;s15;s2;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-5291.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=000096135-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">000096135</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000087 0.000033 0.134803 0.024387</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">-6.018780e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">899.8763144079</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">167</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">387</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">167</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="-4.165438"
                                 y3="2.853469"
                                 z3="0.520447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.363272"
                                 y3="-1.689304"
                                 z3="-0.244069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.50579"
                                 y3="2.522395"
                                 z3="-0.262165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.247303"
                                 y3="-1.476296"
                                 z3="0.445674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.198483"
                                 y3="0.943418"
                                 z3="-0.397081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.866696"
                                 y3="0.421962"
                                 z3="0.258553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.572341"
                                 y3="-0.165603"
                                 z3="0.135307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.855694"
                                 y3="0.21968"
                                 z3="-0.131973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.529197"
                                 y3="0.704704"
                                 z3="-0.003177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.354132"
                                 y3="-1.570228"
                                 z3="0.146557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.067255"
                                 y3="-1.19331"
                                 z3="-0.119125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.954838"
                                 y3="-2.061939"
                                 z3="0.019992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.075689"
                                 y3="-0.216573"
                                 z3="0.400374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.977394"
                                 y3="1.184348"
                                 z3="-0.275511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.349229"
                                 y3="0.630135"
                                 z3="0.50623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.386174"
                                 y3="1.789763"
                                 z3="-0.015315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.202009"
                                 y3="-2.249281"
                                 z3="0.25291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.119019"
                                 y3="-3.147273"
                                 z3="0.029269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.900395"
                                 y3="1.448209"
                                 z3="0.24213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.868678"
                                 y3="0.381808"
                                 z3="1.443779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.004806"
                                 y3="0.406094"
                                 z3="-0.349046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.358839"
                                 y3="-2.680293"
                                 z3="-0.21845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.292762"
                                 y3="3.121916"
                                 z3="-0.36091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 8 I 1 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.00506999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8INO4/c10-4-8(13)11-5-1-2-7(12)6(3-5)9(14)15/h1-3,11-12,14H,4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,9,15,7,8,11,13,14,1,6,2,4,3,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:23IOOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s7s8;s7;s2s8;s10s11;s4s6;s3s5s8;s1s13;s9;s10;s12;s6;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 8.826253 0.000000 6.725130 4.298140 0.000000 4.426672 6.649874 7.041921 0.000000 8.628171 2.766264 2.318745 7.874324 0.000000 3.356342 5.662388 4.878688 2.354671 6.122758 0.000000 4.708872 4.237292 4.105875 2.994940 4.926878 1.426807 0.000000 6.604281 2.435072 2.396262 5.408381 2.466321 3.748282 2.472900 0.000000 5.189506 3.717699 2.697776 4.384083 3.698081 2.426674 1.410673 1.418249 0.000000 5.851063 3.739767 5.009568 2.910109 5.228792 2.503840 1.421518 2.857391 2.444996 0.000000 7.458682 1.393299 3.744227 5.351972 3.030676 4.269393 2.844009 1.428798 2.445715 2.464908 0.000000 7.115400 2.451355 4.847802 4.264056 4.441549 3.766660 2.437553 2.457727 2.799289 1.403995 1.418218 0.000000 3.259928 6.636600 6.252504 1.272166 7.409122 1.374592 2.517858 4.979181 3.742567 3.050193 5.260586 4.449181 0.000000 7.378317 2.899615 1.418788 6.807789 1.250554 4.932714 3.819916 1.486405 2.509560 4.343374 2.550699 3.836200 6.249737 0.000000 2.230963 8.088598 7.152787 2.378016 8.601017 2.503528 3.877585 6.251148 4.905517 4.575124 6.699798 5.967983 1.532979 7.389024 0.000000 4.704857 4.584686 2.256204 4.907322 3.923741 2.649775 2.182864 2.153662 1.094512 3.444386 3.425717 3.893614 4.022770 2.673696 4.903141 0.000000 5.906907 4.626268 6.064814 2.194970 6.307228 2.752704 2.179914 3.948854 3.433465 1.091476 3.455658 2.177461 2.768452 5.434744 4.273196 4.348350 0.000000 8.010970 2.690178 5.844074 4.693647 5.137959 4.659024 3.429621 3.450371 3.897008 2.161250 2.176957 1.097721 5.130526 4.723282 6.663185 4.991330 2.498715 0.000000 2.680044 6.147078 4.563185 3.226193 6.153025 1.026931 2.092732 3.969564 2.552625 3.392790 4.780207 4.530214 2.043980 4.912270 2.595338 2.326228 3.762883 5.502783 0.000000 2.730604 8.654671 7.866075 2.660380 9.269174 3.227734 4.524408 6.908434 5.597767 5.086684 7.282227 6.473979 2.159065 8.072229 1.100223 5.632474 4.667468 7.092797 3.375185 0.000000 2.729506 8.627076 7.803546 2.695142 9.219086 3.196430 4.495351 6.866464 5.552836 5.077425 7.254309 6.461016 2.161212 8.020387 1.100669 5.575714 4.677032 7.090188 3.327591 1.798150 0.000000 9.369271 0.991330 5.272340 6.747724 3.724002 6.095714 4.680063 3.267532 4.417173 3.892509 1.972099 2.493679 6.917804 3.883839 8.420119 5.372095 4.605354 2.301354 6.701955 8.934848 8.915907 0.000000 7.514892 4.813155 0.994234 8.035333 2.359553 5.856065 5.098336 3.246621 3.688926 5.964359 4.492383 5.699415 7.230645 1.964922 8.084611 3.215948 7.030612 6.646813 5.489429 8.796260 8.730720 5.804334 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H8INO4</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="-3.474119"
                                 y3="-0.787918"
                                 z3="-0.01475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.196222"
                                 y3="0.863667"
                                 z3="-0.028617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.943868"
                                 y3="-2.79656"
                                 z3="0.031812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.11519"
                                 y3="2.957769"
                                 z3="0.011892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.082059"
                                 y3="-1.900103"
                                 z3="-0.001156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.463429"
                                 y3="0.695121"
                                 z3="0.022217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.95961"
                                 y3="0.797939"
                                 z3="0.009301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.119138"
                                 y3="-0.406896"
                                 z3="0.002546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.70095"
                                 y3="-0.402221"
                                 z3="0.014757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.647021"
                                 y3="2.042069"
                                 z3="-0.008566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.803074"
                                 y3="0.847436"
                                 z3="-0.016073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.05094"
                                 y3="2.049772"
                                 z3="-0.02098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.385392"
                                 y3="1.714674"
                                 z3="0.022423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.847223"
                                 y3="-1.702751"
                                 z3="0.009636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.876736"
                                 y3="1.360686"
                                 z3="0.047124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.19411"
                                 y3="-1.372202"
                                 z3="0.02917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.079582"
                                 y3="2.974441"
                                 z3="-0.012413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.577904"
                                 y3="3.012636"
                                 z3="-0.034878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.847512"
                                 y3="-0.257252"
                                 z3="0.029566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.368815"
                                 y3="1.817789"
                                 z3="-0.824315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.326374"
                                 y3="1.752632"
                                 z3="0.972152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.531634"
                                 y3="1.796444"
                                 z3="-0.041338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.481166"
                                 y3="-3.633098"
                                 z3="0.035794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 8 I 1 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.00506999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8INO4/c10-4-8(13)11-5-1-2-7(12)6(3-5)9(14)15/h1-3,11-12,14H,4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,9,15,7,8,11,13,14,1,6,2,4,3,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:23IOOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s7s8;s7;s2s8;s10s11;s4s6;s3s5s8;s1s13;s9;s10;s12;s6;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7483732 0.1493792 0.1246314</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= 5565 NPrTT= 28527 LenC2= 5083 LenP2D= 17227.</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= 167 RedAO= T EigKep= 3.79D-04 NBF= 167</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167</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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23.</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">-713.690231725900</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.211749640259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.478482085641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.701510106181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.489760465922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.960167588791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.258657482610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.968879696714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008712107923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-713.998885695901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030005999186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.000821577649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001935881748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.001101580412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000280002763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.001198716540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097136128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.001226164091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027447551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.001232889391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006725300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.001233147324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000257934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.001233215067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.001233227315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.001233227824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.001233227882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-714.001233227887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-714.001233228</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">7.028374392005e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.465395970638e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.148680983802e+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=100874677.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      104539 IEndB=      104539 NGot=   939524096 MDV=   841020152</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   841020152 LenY=   840991822</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=  14028 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523695 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=100777253.</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= 14028 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 8.47D-15 1.39D-09 XBig12= 4.90D+02 1.42D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 8.47D-15 1.39D-09 XBig12= 2.48D+02 3.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 8.47D-15 1.39D-09 XBig12= 1.03D+00 1.36D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 8.47D-15 1.39D-09 XBig12= 1.31D-03 6.76D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 8.47D-15 1.39D-09 XBig12= 3.10D-07 5.61D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 8.47D-15 1.39D-09 XBig12= 2.97D-11 7.70D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.47D-15 1.39D-09 XBig12= 5.49D-15 9.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 355 with 72 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 151.31 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">221.440 2.934 177.953 -0.452 0.213 54.551</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">392.458 6.604 400.053 -1.458 0.389 80.154</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">PT1082.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-29T14:36:10.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.81177 -18.80739 -18.76590 -18.76414 -14.06713 -10.04001 -10.03601 -9.99684 -9.97443 -9.97161 -9.94584 -9.93414 -9.93258 -9.93092 -1.01319 -0.99419 -0.97844 -0.93229 -0.88920 -0.80151 -0.73117 -0.71954 -0.69390 -0.63175 -0.62136 -0.59880 -0.58187 -0.53507 -0.51981 -0.50451 -0.46526 -0.44422 -0.43710 -0.43313 -0.41384 -0.40788 -0.40668 -0.39499 -0.38180 -0.37350 -0.36380 -0.34903 -0.34844 -0.33908 -0.32173 -0.32105 -0.27386 -0.27176 -0.26106 -0.25421 -0.24758 -0.23216 -0.22718 -0.20607</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.09627 -0.09546 -0.06964 -0.03274 0.00573 0.01428 0.02066 0.03220 0.03376 0.04009 0.07066 0.08086 0.10032 0.10326 0.12686 0.13751 0.14022 0.14374 0.15902 0.16579 0.17907 0.18142 0.20789 0.21470 0.24149 0.24167 0.24885 0.25091 0.26369 0.26936 0.27652 0.29297 0.29899 0.31451 0.32564 0.33269 0.33326 0.33571 0.36255 0.36764 0.36994 0.38566 0.39916 0.40396 0.40488 0.42465 0.42974 0.44136 0.46155 0.47798 0.48374 0.49641 0.50512 0.55096 0.56845 0.58733 0.59781 0.61640 0.63033 0.64474 0.65238 0.65364 0.68034 0.69757 0.70710 0.74250 0.75755 0.76284 0.77298 0.77904 0.79110 0.80084 0.80540 0.82175 0.85415 0.86219 0.88748 0.92673 0.93597 0.94816 0.99200 1.00832 1.02565 1.05163 1.07605 1.09254 1.13088 1.14543 1.17175 1.18035 1.26331 1.33871 1.38056 1.44093 1.59088 1.66108 1.72126 1.72565 12.74671 22.24086 22.37975 22.48339 22.54649 22.55529 22.56754 22.64930 22.69250 22.75589 31.47508 41.45858 41.50512 41.51835 41.54641</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">I O O O O N C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">0.042251 -0.374903 -0.462000 -0.249160 -0.212151 -0.426096 0.544169 0.196992 -0.544893 -0.329080 0.147157 -0.376994 0.270859 0.105634 -0.840443 0.284982 0.312237 0.225208 0.303877 0.318214 0.317729 0.360591 0.385820</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">I O O O O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.042251 -0.014312 -0.076180 -0.249160 -0.212151 -0.122219 0.544169 0.196992 -0.259911 -0.016843 0.147157 -0.151786 0.270859 0.105634 -0.204501</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.53680839e-01 2.31586570e-01 2.59929528e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.21439998e+02 2.93386905e+00 1.77952966e+02 -4.51870101e-01 2.13215932e-01 5.45508203e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.7806 -4.6341 -1.6151 -0.0006 -0.0005 0.0007 21.7936 36.7063 53.5418</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">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="63">21.7466 36.6973 53.5414 56.7085 69.7057 127.4505 128.8295 194.9006 197.6891 278.3515 297.2521 362.9823 370.2922 388.4328 406.0915 420.2283 424.0267 508.1647 534.0594 561.3277 592.1305 594.0734 614.2570 635.3907 694.2287 716.7143 733.8695 766.2001 791.8349 825.2315 834.8683 889.5297 929.0319 964.2918 976.2657 986.9369 1092.6038 1140.2293 1147.1593 1171.9531 1196.4669 1220.6624 1254.9748 1264.9687 1298.0793 1322.2847 1385.1726 1409.6276 1414.0340 1500.6061 1535.6696 1593.0516 1600.8925 1623.1593 1659.4681 3066.7067 3122.7469 3147.5024 3158.2958 3191.0154 3447.1053 3537.3248 3551.2053</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">5.4762 11.7710 14.9305 7.2560 3.4075 4.8422 8.3583 4.9385 8.2229 11.5420 9.1350 7.0633 4.7394 9.2205 1.1619 7.4225 2.8314 4.3645 2.6609 1.9970 2.2122 2.9174 5.7175 5.5010 3.1067 1.3722 6.0161 4.1777 6.2296 1.5181 1.7247 6.3488 1.5877 7.1625 1.3239 3.7421 1.9323 1.1460 1.4309 1.1721 1.7877 1.7469 2.0290 1.9370 2.2048 2.1346 4.1334 1.3582 3.2056 3.2296 2.0434 8.4155 5.0870 6.6945 8.6906 1.0565 1.0907 1.1078 1.0921 1.0951 1.0771 1.0642 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0015 0.0093 0.0252 0.0137 0.0098 0.0463 0.0817 0.1105 0.1893 0.5269 0.4756 0.5483 0.3829 0.8197 0.1129 0.7723 0.2999 0.6640 0.4472 0.3707 0.4570 0.6066 1.2710 1.3085 0.8822 0.4153 1.9090 1.4450 2.3014 0.6091 0.7083 2.9598 0.8074 3.9240 0.7434 2.1476 1.3591 0.8778 1.1095 0.9485 1.5078 1.5336 1.8828 1.8261 2.1889 2.1990 4.6727 1.5901 3.7764 4.2848 2.8392 12.5831 7.6813 10.3918 14.1006 5.8540 6.2666 6.4659 6.4181 6.5697 7.5404 7.8458 7.9199</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.3438 1.6012 0.0256 8.1770 5.3409 4.4163 5.4052 3.7161 6.0401 0.1427 4.2378 0.0786 0.4722 7.3788 132.9263 24.7936 0.1848 34.6386 1.4038 13.5617 145.6682 125.0579 28.2885 29.4382 0.1343 44.5885 0.5027 8.9466 20.2427 53.9998 27.1615 29.8546 32.3150 85.6676 1.9857 137.1924 156.0851 0.2316 198.3114 20.6359 6.5988 57.1935 24.9560 25.4527 99.4920 73.6222 23.3365 34.7581 1.2149 394.0374 306.5007 211.2773 60.1397 65.1934 293.5872 1.5294 15.9267 0.1403 5.5778 6.6484 110.3223 43.7486 50.4136</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4347">0.00 0.00 0.07 0.00 0.00 0.21 -0.01 0.00 -0.24 0.00 0.01 -0.14 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 0.07 0.00 0.00 0.12 0.00 0.00 0.16 0.00 0.01 -0.16 0.00 0.00 -0.07 0.00 0.01 -0.27 0.00 0.00 -0.20 0.00 0.00 0.10 0.01 0.00 0.26 0.00 0.00 -0.15 0.09 -0.16 -0.41 -0.10 0.19 -0.39 0.00 0.00 0.29 -0.01 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.01 0.47 0.00 0.00 -0.11 -0.01 -0.01 -0.65 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 0.08 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 0.17 0.00 0.00 0.05 0.05 -0.07 -0.20 -0.06 0.08 -0.19 0.00 0.00 0.20 0.00 0.00 0.30 0.22 -0.06 0.00 -0.09 -0.12 -0.03 -0.37 0.03 0.00 -0.14 0.16 0.02 -0.29 -0.16 0.01 -0.07 0.18 0.02 -0.08 0.15 0.02 -0.16 0.01 0.00 -0.16 0.10 0.01 -0.02 0.11 0.01 -0.09 -0.03 -0.01 -0.02 0.02 -0.01 -0.09 0.15 0.01 -0.27 -0.05 0.00 -0.07 0.03 -0.02 -0.22 0.14 0.02 0.03 0.14 0.01 0.05 -0.02 -0.01 -0.06 0.17 0.01 -0.10 -0.04 -0.05 -0.14 0.00 -0.04 -0.02 -0.15 -0.04 -0.44 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 0.16 0.01 0.00 0.45 0.00 0.00 0.03 0.00 0.00 -0.29 0.00 0.00 -0.21 0.00 0.00 -0.06 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.11 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.04 0.00 0.00 -0.52 0.10 -0.08 -0.22 -0.11 0.10 -0.21 0.00 0.00 0.15 0.00 0.00 0.22 0.01 0.00 0.00 0.00 0.00 0.21 -0.01 0.00 0.00 -0.01 0.00 -0.13 -0.01 -0.01 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.29 -0.01 0.00 -0.13 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 -0.04 -0.23 0.18 0.52 0.24 -0.21 0.49 0.00 0.00 0.25 -0.01 0.00 -0.01 0.03 0.02 0.00 -0.04 0.01 0.20 0.05 -0.04 -0.13 0.01 -0.01 0.05 0.02 0.04 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