<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255546</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="4.89454"
                        y3="1.44622"
                        z3="1.08366"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.93534"
                        y3="-1.44283"
                        z3="-0.12705"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.26248"
                        y3="0.2460"
                        z3="-0.99002"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.03883"
                        y3="0.63918"
                        z3="-0.52225"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.47336"
                        y3="-0.58482"
                        z3="-0.77553"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.39734"
                        y3="0.32693"
                        z3="-0.18876"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.03525"
                        y3="-0.28292"
                        z3="-0.48962"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.34918"
                        y3="1.35306"
                        z3="-0.37095"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.78663"
                        y3="-0.92457"
                        z3="0.31709"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.0526"
                        y3="-0.49237"
                        z3="0.62578"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.68261"
                        y3="1.11249"
                        z3="-0.03834"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.12652"
                        y3="-1.14077"
                        z3="0.64156"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.07749"
                        y3="-0.12996"
                        z3="0.46788"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.20592"
                        y3="-1.65721"
                        z3="-0.98094"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.22081"
                        y3="-0.28675"
                        z3="-1.5485"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.43749"
                        y3="1.25124"
                        z3="-0.90327"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.11524"
                        y3="1.56503"
                        z3="-0.92644"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.0584"
                        y3="2.32317"
                        z3="-0.76358"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.05085"
                        y3="-1.72446"
                        z3="0.45287"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.29243"
                        y3="-0.69156"
                        z3="1.40122"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.87076"
                        y3="-1.21564"
                        z3="0.77202"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.42087"
                        y3="1.90219"
                        z3="-0.17622"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.43082"
                        y3="-2.1114"
                        z3="1.0343"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.11848"
                        y3="-0.30936"
                        z3="0.72418"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <formula concise="C9H11IN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.0135699999999</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/C9H11IN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h1-5,11-12H,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,8,9,10,5,6,7,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,13.1/rA:24IO1NNCC3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s6;s6;s1s5;s8;s9;s11s12;s5;s5;s3;s4;s8;s9;s10;s10;s11;s12;s13;/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-12545.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=000255546.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000255546</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">127 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">126.9004000 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">5 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">10 7 5 7 16 6 7 17 10 14 15 8 9 11 18 12 19 20 21 13 22 13 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">2.1625 1.2194 1.4841 1.427 1.024 1.4333 1.416 1.0219 1.5191 1.1242 1.1158 1.4114 1.4049 1.3952 1.0862 1.3955 1.0953 1.104 1.1018 1.3985 1.0898 1.3987 1.0904 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">5 5 7 6 6 7 3 3 3 10 10 14 4 4 8 2 2 3 6 6 11 6 6 12 1 1 1 5 5 20 8 8 13 9 9 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">7 16 16 7 17 17 10 14 15 14 15 15 8 9 9 3 4 4 11 18 18 12 19 19 5 20 21 20 21 21 13 22 22 13 23 23 12 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">116.3286 113.4443 118.7587 124.8722 115.6142 118.9959 114.2278 108.2713 107.2707 108.501 111.552 106.7152 116.7941 122.7173 120.481 121.8248 124.3444 113.7601 119.235 121.0268 119.7381 119.1962 120.6018 120.2016 113.4729 106.3252 105.7395 111.9861 111.4473 107.436 120.6203 119.4937 119.886 120.7966 119.3156 119.8878 119.6706 120.1582 120.1712</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">7 7 7 16 16 16 5 5 16 16 7 7 17 17 6 6 17 17 3 3 3 14 14 14 15 15 15 4 4 9 9 4 4 8 8 6 6 18 18 6 6 19 19 8 8 22 22 9 9 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">5 5 5 5 5 5 7 7 7 7 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">10 14 15 10 14 15 2 4 2 4 8 9 8 9 2 3 2 3 1 20 21 1 20 21 1 20 21 11 18 11 18 12 19 12 19 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-79.068 41.9306 156.7548 64.034 -174.9673 -60.1431 -12.8245 170.1073 -153.8975 29.0343 -175.6452 5.359 -4.0171 176.9871 -2.7071 174.2758 -174.0742 2.9088 -67.7267 52.6583 173.0423 171.402 -68.213 52.171 54.128 174.513 -65.1031 -178.797 1.1253 0.2226 -179.855 178.7746 -1.4569 -0.1853 179.5832 -0.1132 179.9288 179.9635 0.0054 0.0384 179.9986 -179.7311 0.2291 -0.0315 -179.9754 179.9264 -0.0175 0.0698 -179.9864 -179.8902 0.0537</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">124</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4950 NPrTT= 24822 LenC2= 4604 LenP2D= 15685.</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= 153 RedAO= T EigKep= 8.25D-04 NBF= 153</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153</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 10 out of a maximum of 124</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="66">0.00141 0.00508 0.00529 0.00887 0.01295 0.01348 0.01504 0.01770 0.02001 0.02047 0.02086 0.02108 0.02110 0.02120 0.02131 0.02134 0.04057 0.05077 0.05409 0.05544 0.05698 0.09441 0.12195 0.12880 0.15778 0.15908 0.15975 0.15993 0.16000 0.16002 0.16003 0.16021 0.16053 0.21944 0.22002 0.22022 0.22195 0.22686 0.22983 0.23694 0.25291 0.26944 0.30489 0.31591 0.32051 0.32775 0.33311 0.33431 0.33954 0.34778 0.34872 0.34939 0.35221 0.35622 0.40012 0.41067 0.41693 0.43231 0.43590 0.44047 0.44442 0.45792 0.46082 0.49159 0.52006 0.82623</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.06053296D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00182865 0.00000313 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000413 0.00000369 0.00000369</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="114">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="114">4.21300 2.39784 2.76252 2.64888 1.93067 2.69039 2.65007 1.93193 2.90262 2.09238 2.08747 2.68773 2.68510 2.66319 2.07580 2.66793 2.06209 2.07816 2.08040 2.67293 2.07062 2.67149 2.07117 2.06935 2.09908 2.05171 2.11689 2.23375 2.00404 2.04533 1.99334 1.86027 1.91655 1.87056 1.92634 1.89268 2.04340 2.15310 2.08668 2.12800 2.17724 1.97787 2.10156 2.09229 2.08934 2.08141 2.08273 2.11904 1.94984 1.83001 1.82210 1.95870 1.95613 1.93855 2.09974 2.08480 2.09864 2.11888 2.07317 2.09113 2.07810 2.10120 2.10388 -1.65257 0.40948 2.45618 1.30310 -2.91802 -0.87133 -0.04590 3.10782 -2.99452 0.15920 3.13329 -0.00756 -0.02181 3.12052 0.03337 -3.12075 -3.09444 0.03463 -1.12867 0.92102 3.11650 3.09833 -1.13516 1.06032 1.04054 3.09023 -0.99748 -3.14098 -0.00058 -0.00010 3.14030 3.13924 -0.00423 -0.00160 3.13812 0.00145 -3.14111 -3.13896 0.00167 0.00200 -3.14113 -3.13768 0.00238 -0.00107 3.14080 3.14150 0.00018 -0.00067 3.14065 -3.14071 0.00061</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="114">0.00004 0.00001 0.00000 -0.00004 0.00001 0.00005 -0.00007 0.00000 -0.00007 0.00005 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="114">0.00035 0.00028 -0.00008 -0.00001 0.00006 -0.00010 -0.00021 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00012 -0.00009 -0.00020 0.00011 0.00003 -0.00015 -0.00005 -0.00016 0.00010 -0.00001 -0.00004 0.00017 0.00005 -0.00004 -0.00001 -0.00020 0.00014 0.00007 0.00001 -0.00005 0.00004 -0.00001 -0.00006 0.00007 -0.00017 -0.00024 -0.00033 0.00016 0.00009 0.00044 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00077 -0.00093 -0.00077 -0.00283 -0.00299 -0.00283 -0.00095 -0.00138 0.00118 0.00075 0.00301 0.00350 0.00163 0.00212 -0.00107 -0.00064 0.00033 0.00077 0.00033 0.00001 0.00080 0.00057 0.00025 0.00104 0.00040 0.00008 0.00087 0.00060 0.00071 0.00013 0.00023 -0.00051 -0.00092 0.00000 -0.00041 -0.00013 -0.00007 -0.00023 -0.00017 -0.00012 -0.00004 0.00029 0.00038 0.00000 0.00003 -0.00006 -0.00003 0.00013 0.00009 0.00004 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="114">0.00028 -0.00014 0.00012 0.00001 0.00001 0.00018 -0.00003 -0.00002 -0.00020 0.00013 0.00000 -0.00007 -0.00004 -0.00001 -0.00004 -0.00006 0.00000 -0.00003 -0.00001 -0.00007 0.00000 -0.00002 -0.00001 -0.00001 0.00014 -0.00016 0.00011 -0.00011 0.00001 0.00010 -0.00011 0.00017 0.00000 0.00020 -0.00012 -0.00014 -0.00008 -0.00001 0.00009 0.00024 -0.00013 -0.00011 -0.00010 0.00009 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00013 -0.00009 0.00009 0.00011 0.00002 0.00003 0.00001 -0.00004 -0.00006 0.00008 -0.00002 0.00005 -0.00002 -0.00003 -0.00228 -0.00197 -0.00205 -0.00175 -0.00145 -0.00152 0.00052 0.00064 0.00000 0.00012 0.00088 0.00096 0.00019 0.00027 0.00023 0.00011 0.00093 0.00081 0.00091 0.00079 0.00097 0.00063 0.00050 0.00069 0.00074 0.00061 0.00080 0.00031 0.00030 0.00023 0.00022 -0.00017 -0.00058 -0.00009 -0.00050 -0.00014 -0.00004 -0.00014 -0.00003 -0.00013 -0.00004 0.00028 0.00037 -0.00008 -0.00003 -0.00019 -0.00014 0.00022 0.00017 0.00013 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="114">0.00063 0.00014 0.00004 0.00000 0.00007 0.00008 -0.00024 0.00001 -0.00022 0.00014 0.00000 -0.00007 -0.00002 -0.00003 -0.00005 -0.00008 0.00002 -0.00004 -0.00005 -0.00007 -0.00001 -0.00003 -0.00002 -0.00002 0.00004 -0.00023 -0.00007 0.00000 0.00004 -0.00006 -0.00016 0.00001 0.00010 0.00019 -0.00015 0.00003 -0.00003 -0.00006 0.00009 0.00004 0.00000 -0.00004 -0.00009 0.00005 0.00004 -0.00002 -0.00007 0.00009 -0.00021 -0.00037 -0.00041 0.00026 0.00020 0.00045 0.00002 0.00001 -0.00003 -0.00004 0.00005 0.00000 0.00004 -0.00003 -0.00001 -0.00305 -0.00290 -0.00281 -0.00459 -0.00444 -0.00435 -0.00043 -0.00074 0.00118 0.00088 0.00389 0.00446 0.00182 0.00239 -0.00084 -0.00053 0.00127 0.00158 0.00124 0.00080 0.00177 0.00119 0.00076 0.00172 0.00114 0.00070 0.00167 0.00091 0.00100 0.00036 0.00045 -0.00068 -0.00150 -0.00009 -0.00091 -0.00027 -0.00011 -0.00037 -0.00020 -0.00026 -0.00008 0.00057 0.00075 -0.00008 0.00001 -0.00025 -0.00016 0.00034 0.00026 0.00017 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="114">4.21363 2.39797 2.76256 2.64888 1.93075 2.69047 2.64983 1.93194 2.90240 2.09252 2.08747 2.68766 2.68508 2.66316 2.07576 2.66785 2.06211 2.07811 2.08035 2.67286 2.07060 2.67146 2.07116 2.06933 2.09911 2.05148 2.11682 2.23374 2.00408 2.04527 1.99319 1.86027 1.91665 1.87075 1.92619 1.89270 2.04337 2.15305 2.08677 2.12804 2.17725 1.97783 2.10147 2.09234 2.08938 2.08139 2.08266 2.11913 1.94964 1.82964 1.82169 1.95896 1.95632 1.93900 2.09976 2.08481 2.09861 2.11884 2.07322 2.09113 2.07815 2.10117 2.10387 -1.65562 0.40659 2.45337 1.29852 -2.92246 -0.87568 -0.04633 3.10709 -2.99334 0.16007 3.13718 -0.00310 -0.01999 3.12292 0.03253 -3.12128 -3.09317 0.03621 -1.12743 0.92183 3.11827 3.09953 -1.13440 1.06204 1.04168 3.09093 -0.99581 -3.14007 0.00042 0.00026 3.14076 3.13856 -0.00573 -0.00169 3.13721 0.00117 -3.14122 -3.13932 0.00147 0.00174 -3.14121 -3.13710 0.00313 -0.00114 3.14080 3.14126 0.00002 -0.00032 3.14091 -3.14054 0.00070</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">0.000068 0.000018 0.009760 0.001829</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">-3.626610e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">10 7 5 7 16 6 7 17 10 14 15 8 9 11 18 12 19 20 21 13 22 13 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">2.2294 1.2689 1.4619 1.4017 1.0217 1.4237 1.4024 1.0223 1.536 1.1072 1.1046 1.4223 1.4209 1.4093 1.0985 1.4118 1.0912 1.0997 1.1009 1.4145 1.0957 1.4137 1.096 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="39">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">5 5 7 6 6 7 3 3 3 10 10 14 4 4 8 2 2 3 6 6 11 6 6 12 1 1 1 5 5 20 8 8 13 9 9 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">7 16 16 7 17 17 10 14 15 14 15 15 8 9 9 3 4 4 11 18 18 12 19 19 5 20 21 20 21 21 13 22 22 13 23 23 12 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">120.2682 117.5541 121.2888 127.9842 114.823 117.1886 114.2101 106.5854 109.8101 107.1751 110.3711 108.4425 117.0782 123.3638 119.558 121.9253 124.7469 113.3238 120.4103 119.8794 119.7102 119.2559 119.3318 121.4122 111.7178 104.8518 104.3987 112.2255 112.0778 111.0705 120.3062 119.4504 120.2434 121.4029 118.7839 119.8131 119.0666 120.39 120.5435</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">7 7 7 16 16 16 5 5 16 16 7 7 17 17 6 6 17 17 3 3 3 14 14 14 15 15 15 4 4 9 9 4 4 8 8 6 6 18 18 6 6 19 19 8 8 22 22 9 9 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">5 5 5 5 5 5 7 7 7 7 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">10 14 15 10 14 15 2 4 2 4 8 9 8 9 2 3 2 3 1 20 21 1 20 21 1 20 21 11 18 11 18 12 19 12 19 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">-94.6856 23.4617 140.7285 74.6623 -167.1904 -49.9236 -2.6297 178.0652 -171.5735 9.1213 179.5245 -0.4332 -1.2495 178.7928 1.912 -178.8057 -177.2982 1.984 -64.6681 52.7707 178.5622 177.5215 -65.0397 60.7518 59.6185 177.0573 -57.1511 -179.9651 -0.0333 -0.0056 179.9261 179.8651 -0.2423 -0.0917 179.8009 0.0829 -179.9724 -179.849 0.0957 0.1147 -179.9734 -179.7756 0.1363 -0.0611 179.9545 179.9947 0.0103 -0.0384 179.9461 -179.9493</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.894535"
                                 y3="1.446215"
                                 z3="1.083662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.93534"
                                 y3="-1.442834"
                                 z3="-0.127053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.262481"
                                 y3="0.245999"
                                 z3="-0.990022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.038828"
                                 y3="0.639177"
                                 z3="-0.522246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.47336"
                                 y3="-0.584815"
                                 z3="-0.775525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.397338"
                                 y3="0.326932"
                                 z3="-0.188758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.035249"
                                 y3="-0.28292"
                                 z3="-0.489615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.349177"
                                 y3="1.353064"
                                 z3="-0.370948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.786628"
                                 y3="-0.924569"
                                 z3="0.317085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.052603"
                                 y3="-0.49237"
                                 z3="0.625776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.682606"
                                 y3="1.112486"
                                 z3="-0.03834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.126523"
                                 y3="-1.140771"
                                 z3="0.641562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.077495"
                                 y3="-0.129956"
                                 z3="0.467876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.205916"
                                 y3="-1.657208"
                                 z3="-0.98094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.220805"
                                 y3="-0.286745"
                                 z3="-1.548499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.437489"
                                 y3="1.251242"
                                 z3="-0.903271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.115244"
                                 y3="1.56503"
                                 z3="-0.926436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.058396"
                                 y3="2.323168"
                                 z3="-0.763575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.050849"
                                 y3="-1.724459"
                                 z3="0.452873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.292426"
                                 y3="-0.691559"
                                 z3="1.401219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.870763"
                                 y3="-1.215639"
                                 z3="0.772022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.420865"
                                 y3="1.90219"
                                 z3="-0.176216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.430821"
                                 y3="-2.111398"
                                 z3="1.034296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.118484"
                                 y3="-0.309359"
                                 z3="0.724175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C9H11IN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.0135699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11IN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h1-5,11-12H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,8,9,10,5,6,7,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,13.1/rA:24IO1NNCC3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s6;s6;s1s5;s8;s9;s11s12;s5;s5;s3;s4;s8;s9;s10;s10;s11;s12;s13;/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">1.4622844 0.1531212 0.1464495</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-9.95274 -9.95159 -9.90496 -9.90317 -9.89875 -9.89501 -9.89159 -0.99271 -0.87095 -0.84655 -0.77363 -0.72332 -0.67989 -0.67539 -0.63747 -0.58745 -0.56417 -0.54994 -0.53168 -0.50940 -0.48502 -0.44693 -0.43017 -0.41520 -0.40415 -0.39480 -0.38834 -0.38485 -0.37811 -0.36160 -0.35715 -0.33490 -0.31685 -0.31349 -0.30308 -0.27424 -0.24169 -0.23829 -0.23535 -0.22651 -0.21990 -0.19160</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="106">-0.06954 -0.03529 -0.03213 0.00918 0.01482 0.02972 0.03988 0.06119 0.08012 0.09892 0.10331 0.11131 0.11441 0.12164 0.13719 0.14379 0.15104 0.16242 0.16338 0.17125 0.18088 0.19466 0.19694 0.22818 0.23828 0.24764 0.25431 0.26651 0.27980 0.28546 0.29506 0.29892 0.30701 0.31829 0.32663 0.33215 0.33759 0.35080 0.36258 0.36949 0.37697 0.39354 0.39746 0.40238 0.40653 0.42267 0.42639 0.44274 0.44499 0.47697 0.49189 0.51481 0.52732 0.54413 0.57034 0.60337 0.60651 0.62452 0.63427 0.64683 0.65722 0.66703 0.69387 0.72802 0.76455 0.76698 0.78319 0.79641 0.81070 0.83281 0.88749 0.90585 0.91455 0.92802 0.96657 0.97159 0.99097 1.01046 1.02640 1.05150 1.05560 1.08939 1.09224 1.11199 1.13864 1.20160 1.24345 1.29547 1.35669 1.43290 1.44333 1.51066 1.71028 12.21846 22.28856 22.39694 22.46968 22.55255 22.56437 22.59731 22.64453 22.68713 22.79187 31.46882 31.51673 41.55060</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="153">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="153">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="153">-18.74344 -14.04114 -14.02892 -10.03596 -9.95564 -9.95274 -9.95159 -9.90496 -9.90317 -9.89875 -9.89501 -9.89159 -0.99271 -0.87095 -0.84655 -0.77363 -0.72332 -0.67989 -0.67539 -0.63747 -0.58745 -0.56417 -0.54994 -0.53168 -0.50940 -0.48502 -0.44693 -0.43017 -0.41520 -0.40415 -0.39480 -0.38834 -0.38485 -0.37811 -0.36160 -0.35715 -0.33490 -0.31685 -0.31349 -0.30308 -0.27424 -0.24169 -0.23829 -0.23535 -0.22651 -0.21990 -0.19160 -0.06954 -0.03529 -0.03213 0.00918 0.01482 0.02972 0.03988 0.06119 0.08012 0.09892 0.10331 0.11131 0.11441 0.12164 0.13719 0.14379 0.15104 0.16242 0.16338 0.17125 0.18088 0.19466 0.19694 0.22818 0.23828 0.24764 0.25431 0.26651 0.27980 0.28546 0.29506 0.29892 0.30701 0.31829 0.32663 0.33215 0.33759 0.35080 0.36258 0.36949 0.37697 0.39354 0.39746 0.40238 0.40653 0.42267 0.42639 0.44274 0.44499 0.47697 0.49189 0.51481 0.52732 0.54413 0.57034 0.60337 0.60651 0.62452 0.63427 0.64683 0.65722 0.66703 0.69387 0.72802 0.76455 0.76698 0.78319 0.79641 0.81070 0.83281 0.88749 0.90585 0.91455 0.92802 0.96657 0.97159 0.99097 1.01046 1.02640 1.05150 1.05560 1.08939 1.09224 1.11199 1.13864 1.20160 1.24345 1.29547 1.35669 1.43290 1.44333 1.51066 1.71028 12.21846 22.28856 22.39694 22.46968 22.55255 22.56437 22.59731 22.64453 22.68713 22.79187 31.46882 31.51673 41.55060</array>
                     <matrix cols="153"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="5.017135"
                                 y3="1.651387"
                                 z3="0.871198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.932031"
                                 y3="-1.599677"
                                 z3="-0.097016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.248302"
                                 y3="0.206424"
                                 z3="-0.776315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.055828"
                                 y3="0.516048"
                                 z3="-0.488003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.480915"
                                 y3="-0.577586"
                                 z3="-0.721168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.421839"
                                 y3="0.263436"
                                 z3="-0.176383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.02349"
                                 y3="-0.377009"
                                 z3="-0.423781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.329105"
                                 y3="1.350004"
                                 z3="-0.314715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.903386"
                                 y3="-1.000857"
                                 z3="0.257917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.264156"
                                 y3="-0.428329"
                                 z3="0.591674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.697396"
                                 y3="1.178276"
                                 z3="-0.024177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.276877"
                                 y3="-1.154027"
                                 z3="0.546461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.182748"
                                 y3="-0.077306"
                                 z3="0.410129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.183283"
                                 y3="-1.640751"
                                 z3="-0.805266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.123861"
                                 y3="-0.325439"
                                 z3="-1.583304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.335467"
                                 y3="1.215002"
                                 z3="-0.914079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.143018"
                                 y3="1.466997"
                                 z3="-0.806314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.962332"
                                 y3="2.330015"
                                 z3="-0.648913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.204643"
                                 y3="-1.832815"
                                 z3="0.359632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.637445"
                                 y3="-0.622221"
                                 z3="1.474289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.171206"
                                 y3="-1.052068"
                                 z3="0.605569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.382537"
                                 y3="2.02595"
                                 z3="-0.136606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.63988"
                                 y3="-2.132477"
                                 z3="0.881303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.245538"
                                 y3="-0.212076"
                                 z3="0.636972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C9H11IN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.0135699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11IN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h1-5,11-12H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,8,9,10,5,6,7,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,13.1/rA:24IO1NNCC3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s6;s6;s1s5;s8;s9;s11s12;s5;s5;s3;s4;s8;s9;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 5.309891 0.000000 3.531099 2.335812 0.000000 5.373210 2.367494 2.342650 0.000000 3.140689 2.816212 1.461865 3.709307 0.000000 6.669650 3.003030 3.719288 1.423695 5.004109 0.000000 4.662678 1.268880 1.401727 1.402356 2.483468 2.539883 0.000000 7.447447 4.402615 4.740623 2.427612 6.134912 1.422286 3.772845 0.000000 7.436674 2.919615 4.445636 2.504170 5.488940 1.420894 3.069283 2.456764 0.000000 2.229424 3.598529 2.517533 4.551902 1.536001 5.779186 3.396425 6.888767 6.203044 0.000000 8.773174 5.399437 6.071370 3.730241 7.422735 2.457287 4.986517 1.409298 2.836665 8.145352 0.000000 8.761646 4.281071 5.841931 3.772853 6.899777 2.443945 4.476413 2.812484 1.411806 7.576006 2.437642 0.000000 9.372236 5.360576 6.545728 4.264994 7.762851 2.843012 5.281111 2.449204 2.464063 8.456144 1.414452 1.413690 0.000000 4.124527 2.360390 2.070527 3.904392 1.107238 5.022805 2.531261 6.290602 5.235840 2.142358 7.476681 6.617985 7.627579 0.000000 3.275723 3.744398 2.109936 4.401998 1.104642 5.751607 3.310507 6.786545 6.338295 2.181925 8.115670 7.745539 8.546057 1.794457 0.000000 3.250998 3.249561 1.021669 2.527523 2.136034 3.945507 2.120419 4.704859 4.924579 2.947486 6.098255 6.264493 6.775744 2.980932 2.453400 0.000000 5.158010 3.245017 2.454010 1.022334 3.915243 2.072233 2.078923 2.523242 3.377967 4.746621 3.929870 4.516132 4.751511 4.347564 4.434372 2.209513 0.000000 7.175252 4.911660 4.717554 2.636499 6.171573 2.187731 4.036558 1.098468 3.452611 6.922188 2.174223 3.910946 3.441948 6.501445 6.705690 4.447994 2.280806 0.000000 7.149258 2.197329 4.167937 2.748712 4.969727 2.174570 2.774470 3.442310 1.091211 5.651035 3.927823 2.188563 3.457379 4.543982 5.868572 4.841891 3.750251 4.349760 0.000000 2.727005 3.277757 2.771568 4.334341 2.201483 5.394948 3.239685 6.533753 5.685397 1.099714 7.699810 6.996537 7.911055 2.537724 3.110233 3.282504 4.666583 6.676915 5.114081 0.000000 2.720839 4.331756 3.469405 5.565678 2.200556 6.768326 4.326525 7.929158 7.083314 1.100900 9.166412 8.448905 9.406637 2.507757 2.532999 3.935778 5.798429 7.993721 6.428181 1.814350 0.000000 9.460962 6.433612 6.905645 4.596052 8.303854 3.445834 5.922989 2.169149 3.932353 9.017715 1.095724 3.435305 2.182320 8.434064 8.943197 6.811290 4.608859 2.492449 5.023478 8.598133 10.064741 0.000000 9.447838 4.705672 6.548957 4.662093 7.462662 3.432026 5.150915 3.908486 2.164391 8.090846 3.432825 1.096018 2.177256 7.045698 8.343581 7.080522 5.487676 5.006952 2.508449 7.456002 8.881360 4.345135 0.000000 10.433111 6.373894 7.637418 5.359927 8.839068 3.938061 6.360275 3.442583 3.454828 9.512260 2.183332 2.184282 1.095054 8.669843 9.629543 7.868541 5.825710 4.346857 4.362630 8.931780 10.450604 2.520309 2.515109 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4668250 0.1465776 0.1383581</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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 4950 NPrTT= 24822 LenC2= 4578 LenP2D= 15574.</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= 153 RedAO= T EigKep= 8.86D-04 NBF= 153</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153</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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-544.775168443744</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.698273420536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.076895023208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.953376400146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255102979610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.989344621855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035968221709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.029042315359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039697693504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.033531832314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004489516955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.033846875296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000315042982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.033874450880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027575584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.033877693099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003242219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.033877925821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.033877946977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.033877949067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.033877949335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.033877949381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.033877949375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-545.033877949</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.347324707495e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.689749237086e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.975459730319e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=71318587.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       90661 IEndB=       90661 NGot=   402653184 MDV=   333160653</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   333160653 LenY=   333136803</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=  11781 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">1.80839185e-01 6.87853041e-01 -4.18359831e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">53 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004931723 0.013156411 0.002508275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002540172 -0.061582556 0.019266651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000222704 -0.006640705 0.010981686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001780585 -0.008541154 -0.000046040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003691990 -0.002410065 -0.020962500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018716662 0.010161882 -0.004501327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005764668 0.065637575 -0.024676292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001404306 -0.001246443 0.000241490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008152206 -0.014036960 0.003458203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002436535 -0.018214542 0.009391557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007181641 0.008675299 -0.002009236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004648978 -0.005949593 0.002658277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010789817 -0.003062118 0.003098083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043344 0.011462227 0.003656501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002755362 -0.002006815 0.005955117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002250184 0.002662700 -0.003008462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001735112 -0.000931353 -0.000142800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003373778 0.006292535 -0.002623517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001829769 0.004277302 -0.001050820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000326885 0.001992005 -0.002457817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001881014 0.001104051 -0.001704512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002763072 0.003095986 -0.000600537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000756057 -0.003282284 0.001252806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005590230 -0.000613387 0.001315215</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065637575</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012862661</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">-545.042513540301</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.042917241880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000403701579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.042916973021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000268859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.042917882124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000909103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.042918697125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000815001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.042918836908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.042918837284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.042918837428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.042918837452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.042918837450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-545.042918837</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.343806976020e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.673305010146e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.895011538317e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=71318587.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       90661 IEndB=       90661 NGot=   402653184 MDV=   333160653</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   333160653 LenY=   333136803</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=  11781 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="153">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="153">O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="153">-18.737839 -14.046264 -14.035342 -10.038205 -9.957538 -9.956912 -9.956781 -9.909656 -9.908172 -9.903730 -9.900493 -9.896622 -0.968405 -0.873072 -0.851781 -0.769249 -0.721746 -0.677977 -0.674235 -0.637070 -0.593068 -0.564977 -0.552955 -0.540149 -0.510804 -0.487008 -0.453674 -0.434218 -0.414545 -0.405211 -0.393980 -0.387732 -0.382328 -0.374632 -0.364343 -0.356986 -0.330264 -0.318504 -0.311108 -0.302475 -0.272780 -0.240048 -0.236361 -0.228689 -0.224599 -0.219013 -0.192269 -0.080469 -0.038732 -0.036349 0.006313 0.011113 0.030149 0.037500 0.059061 0.078049 0.096745 0.103901 0.106517 0.112052 0.118222 0.133482 0.141436 0.147083 0.159973 0.167146 0.175915 0.176938 0.191186 0.192707 0.224002 0.235186 0.242430 0.249608 0.261604 0.279116 0.281558 0.292642 0.305896 0.307146 0.316927 0.322509 0.329738 0.332293 0.348296 0.359022 0.368112 0.371111 0.386795 0.393712 0.399235 0.401479 0.415450 0.420604 0.438807 0.439165 0.475513 0.478064 0.499495 0.514694 0.536699 0.554420 0.594104 0.605971 0.617728 0.624250 0.642480 0.647152 0.660549 0.697045 0.712423 0.760360 0.764032 0.788877 0.805041 0.814188 0.834276 0.880298 0.895165 0.911858 0.930964 0.958509 0.965461 0.986095 1.017056 1.024531 1.048062 1.062797 1.091548 1.101305 1.108729 1.134597 1.197998 1.223063 1.288192 1.354736 1.404694 1.433255 1.497074 1.702882 12.080127 22.285037 22.386705 22.468057 22.546759 22.559038 22.585177 22.633865 22.675667 22.771694 31.460761 31.508560 41.548421</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="153">29.117754 22.044985 22.046239 15.960287 15.958946 15.957478 15.958554 15.954963 15.956275 15.955921 15.956240 15.954616 2.323315 2.207350 1.919657 1.540417 1.373630 1.587695 1.603269 1.021140 1.461574 1.388825 1.455910 1.536925 1.547975 1.273779 1.183984 1.326333 1.318874 1.222692 1.377893 1.290660 1.321454 1.295888 1.159893 2.173927 1.142732 1.412099 0.951392 1.372314 1.425459 0.621265 0.710673 1.779282 1.281266 2.233787 1.524763 1.159215 1.664989 1.402756 0.838552 2.068038 0.275797 0.517648 0.757693 1.520624 1.364199 1.066668 1.740372 1.377791 1.333843 1.156088 1.194737 1.100226 1.351732 1.377963 1.329373 1.356110 1.869732 1.682535 1.029048 1.422578 1.174115 1.156954 1.213914 1.271839 1.427271 1.436600 1.707389 2.029178 1.548931 1.839120 1.621972 1.344055 2.171910 1.667717 1.579174 1.954385 1.911661 1.846422 1.842178 1.814067 1.979421 2.014217 2.304938 1.656140 1.637236 2.000590 2.807837 2.574384 2.125467 2.004747 2.136767 2.308502 2.268648 2.557700 2.523023 2.021044 2.043053 2.174490 2.747639 1.777338 1.591924 2.167974 2.518340 2.927027 2.556234 2.815089 2.847966 2.880571 2.944443 2.661312 2.756084 2.886890 2.962167 2.855816 2.584246 2.604967 2.645587 2.699324 2.793530 2.605011 2.565764 2.855933 2.714615 3.047360 3.382244 3.539476 3.415519 4.999659 2.721198 57.408465 57.395538 57.403619 57.408202 57.406161 57.378392 57.391732 57.396090 57.381169 80.071806 80.072609 105.846294</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.343806976020D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1362.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T06:36:41.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">I O N N C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.049243 -0.257693 -0.385743 -0.503701 -0.368672 0.476147 0.284074 -0.459963 -0.335826 -0.755016 -0.198295 -0.227926 -0.261034 0.270580 0.256488 0.286123 0.296482 0.225776 0.307628 0.318919 0.294668 0.227536 0.229088 0.231119</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="42">-9.95691 -9.95678 -9.90966 -9.90817 -9.90373 -9.90049 -9.89662 -0.96841 -0.87307 -0.85178 -0.76925 -0.72175 -0.67798 -0.67423 -0.63707 -0.59307 -0.56498 -0.55295 -0.54015 -0.51080 -0.48701 -0.45367 -0.43422 -0.41454 -0.40521 -0.39398 -0.38773 -0.38233 -0.37463 -0.36434 -0.35699 -0.33026 -0.31850 -0.31111 -0.30247 -0.27278 -0.24005 -0.23636 -0.22869 -0.22460 -0.21901 -0.19227</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="106">-0.08047 -0.03873 -0.03635 0.00631 0.01111 0.03015 0.03750 0.05906 0.07805 0.09674 0.10390 0.10652 0.11205 0.11822 0.13348 0.14144 0.14708 0.15997 0.16715 0.17591 0.17694 0.19119 0.19271 0.22400 0.23519 0.24243 0.24961 0.26160 0.27912 0.28156 0.29264 0.30590 0.30715 0.31693 0.32251 0.32974 0.33229 0.34830 0.35902 0.36811 0.37111 0.38679 0.39371 0.39924 0.40148 0.41545 0.42060 0.43881 0.43916 0.47551 0.47806 0.49950 0.51469 0.53670 0.55442 0.59410 0.60597 0.61773 0.62425 0.64248 0.64715 0.66055 0.69704 0.71242 0.76036 0.76403 0.78888 0.80504 0.81419 0.83428 0.88030 0.89516 0.91186 0.93096 0.95851 0.96546 0.98610 1.01706 1.02453 1.04806 1.06280 1.09155 1.10130 1.10873 1.13460 1.19800 1.22306 1.28819 1.35474 1.40469 1.43326 1.49707 1.70288 12.08013 22.28504 22.38671 22.46806 22.54676 22.55904 22.58518 22.63386 22.67567 22.77169 31.46076 31.50856 41.54842</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="153">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="153">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="153">-18.73784 -14.04626 -14.03534 -10.03820 -9.95754 -9.95691 -9.95678 -9.90966 -9.90817 -9.90373 -9.90049 -9.89662 -0.96841 -0.87307 -0.85178 -0.76925 -0.72175 -0.67798 -0.67423 -0.63707 -0.59307 -0.56498 -0.55295 -0.54015 -0.51080 -0.48701 -0.45367 -0.43422 -0.41454 -0.40521 -0.39398 -0.38773 -0.38233 -0.37463 -0.36434 -0.35699 -0.33026 -0.31850 -0.31111 -0.30247 -0.27278 -0.24005 -0.23636 -0.22869 -0.22460 -0.21901 -0.19227 -0.08047 -0.03873 -0.03635 0.00631 0.01111 0.03015 0.03750 0.05906 0.07805 0.09674 0.10390 0.10652 0.11205 0.11822 0.13348 0.14144 0.14708 0.15997 0.16715 0.17591 0.17694 0.19119 0.19271 0.22400 0.23519 0.24243 0.24961 0.26160 0.27912 0.28156 0.29264 0.30590 0.30715 0.31693 0.32251 0.32974 0.33229 0.34830 0.35902 0.36811 0.37111 0.38679 0.39371 0.39924 0.40148 0.41545 0.42060 0.43881 0.43916 0.47551 0.47806 0.49950 0.51469 0.53670 0.55442 0.59410 0.60597 0.61773 0.62425 0.64248 0.64715 0.66055 0.69704 0.71242 0.76036 0.76403 0.78888 0.80504 0.81419 0.83428 0.88030 0.89516 0.91186 0.93096 0.95851 0.96546 0.98610 1.01706 1.02453 1.04806 1.06280 1.09155 1.10130 1.10873 1.13460 1.19800 1.22306 1.28819 1.35474 1.40469 1.43326 1.49707 1.70288 12.08013 22.28504 22.38671 22.46806 22.54676 22.55904 22.58518 22.63386 22.67567 22.77169 31.46076 31.50856 41.54842</array>
                        <matrix cols="153"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="153">0.00000 -0.00001 0.00002 -0.00001 -0.00008 -0.00001 0.00019 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00171 0.00406 0.01552 0.01555 0.15809 0.11369 0.07677 0.37722 0.22803 -0.11602 -0.15186 -0.05297 0.00824 -0.01212 -0.01504 -0.00354 -0.02532 -0.07526 0.02008 -0.02023 0.00642 0.00976 0.03895 0.02427 -0.00160 0.01389 0.06871 0.00787 0.00187 0.00380 0.00261 -0.00390 -0.00177 -0.00149 -0.00024 -0.15642 -0.01215 0.00352 -0.00355 0.01242 -0.00162 0.02131 -0.01278 0.02560 0.02344 -0.00317 -0.00160 0.04218 -0.03686 -0.00336 -0.00245 -0.00167 0.01031 -0.01501 0.01496 -0.00583 -0.00430 -0.02667 0.00817 -0.00936 -0.01472 -0.00258 0.02125 -0.00502 0.00397 -0.02211 -0.05959 -0.00705 0.02863 0.00430 -0.00190 -0.00012 -0.01866 0.00780 -0.02430 0.01703 -0.01483 0.04223 0.03759 -0.03477 0.00316 -0.04407 0.00864 0.03211 -0.01461 0.01204 -0.00520 -0.03565 0.05595 -0.07027 -0.00783 -0.00833 0.02024 0.02354 0.04572 -0.02034 -0.02282 -0.08907 0.03199 -0.01394 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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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               </property>
               <property>
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">I O N N C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.011532 -0.297672 -0.408231 -0.487597 -0.344596 0.479514 0.296769 -0.446295 -0.343693 -0.709172 -0.197528 -0.212630 -0.259340 0.276373 0.252452 0.300545 0.291363 0.214052 0.306226 0.310551 0.289896 0.224741 0.224874 0.227868</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.71440814e-01 7.76027264e-01 -5.65502357e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.6476 -5.8159 -5.4274</array>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.375E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.48E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.8669087,1.7065076,-3.5734163,-4.1988742,-4.3240019,-4.0351522</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H11I1N2O1)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1714408 0.7760273 -0.5655024</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000009291 0.000029227 0.000013494</array>
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                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.18" size="3">0.000005022 -0.000007224 -0.000039096</array>
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                        <array dataType="xsd:double" id="a1.20" size="3">0.000019971 0.000040446 -0.000013583</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010195 0.000002001 -0.000001345</array>
                     </property>
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                        id="a2"
                        x3="0.93203059"
                        y3="-1.59967707"
                        z3="-0.09701599"/>
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                        id="a3"
                        x3="2.24830211"
                        y3="0.20642352"
                        z3="-0.77631547"/>
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                        x3="-0.05582804"
                        y3="0.5160476"
                        z3="-0.4880033"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.48091536"
                        y3="-0.57758638"
                        z3="-0.72116847"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.42183906"
                        y3="0.26343574"
                        z3="-0.17638272"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.02348962"
                        y3="-0.37700895"
                        z3="-0.42378051"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.32910526"
                        y3="1.35000394"
                        z3="-0.31471531"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.90338603"
                        y3="-1.00085683"
                        z3="0.25791651"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.26415631"
                        y3="-0.42832948"
                        z3="0.59167392"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.69739588"
                        y3="1.17827586"
                        z3="-0.02417747"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.27687668"
                        y3="-1.15402695"
                        z3="0.54646066"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.18274795"
                        y3="-0.07730556"
                        z3="0.41012865"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.18328277"
                        y3="-1.64075109"
                        z3="-0.80526647"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.12386097"
                        y3="-0.32543924"
                        z3="-1.58330353"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.33546723"
                        y3="1.21500213"
                        z3="-0.91407874"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.1430181"
                        y3="1.46699743"
                        z3="-0.80631361"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.96233232"
                        y3="2.33001514"
                        z3="-0.64891337"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.20464337"
                        y3="-1.83281508"
                        z3="0.35963175"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.63744506"
                        y3="-0.62222068"
                        z3="1.4742891"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.17120618"
                        y3="-1.05206754"
                        z3="0.60556856"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.38253657"
                        y3="2.02595049"
                        z3="-0.13660561"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.63987976"
                        y3="-2.13247731"
                        z3="0.88130332"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.24553753"
                        y3="-0.21207609"
                        z3="0.63697194"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.0135699999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11IN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h1-5,11-12H,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,8,9,10,5,6,7,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,13.1/rA:24IO1NNCC3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s6;s6;s1s5;s8;s9;s11s12;s5;s5;s3;s4;s8;s9;s10;s10;s11;s12;s13;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255546</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H11IN2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="5.01713"
                        y3="1.65139"
                        z3="0.8712"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.93203"
                        y3="-1.59968"
                        z3="-0.09702"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.2483"
                        y3="0.20642"
                        z3="-0.77632"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.05583"
                        y3="0.51605"
                        z3="-0.4880"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.48092"
                        y3="-0.57759"
                        z3="-0.72117"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.42184"
                        y3="0.26344"
                        z3="-0.17638"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.02349"
                        y3="-0.37701"
                        z3="-0.42378"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.32911"
                        y3="1.3500"
                        z3="-0.31472"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.90339"
                        y3="-1.00086"
                        z3="0.25792"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.26416"
                        y3="-0.42833"
                        z3="0.59167"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.6974"
                        y3="1.17828"
                        z3="-0.02418"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.27688"
                        y3="-1.15403"
                        z3="0.54646"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.18275"
                        y3="-0.07731"
                        z3="0.41013"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.18328"
                        y3="-1.64075"
                        z3="-0.80527"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.12386"
                        y3="-0.32544"
                        z3="-1.5833"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.33547"
                        y3="1.2150"
                        z3="-0.91408"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.14302"
                        y3="1.4670"
                        z3="-0.80631"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.96233"
                        y3="2.33001"
                        z3="-0.64891"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.20464"
                        y3="-1.83282"
                        z3="0.35963"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.63745"
                        y3="-0.62222"
                        z3="1.47429"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.17121"
                        y3="-1.05207"
                        z3="0.60557"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.38254"
                        y3="2.02595"
                        z3="-0.13661"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.63988"
                        y3="-2.13248"
                        z3="0.8813"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.24554"
                        y3="-0.21208"
                        z3="0.63697"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <formula concise="C9H11IN2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.0135699999999</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/C9H11IN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h1-5,11-12H,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,8,9,10,5,6,7,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,13.1/rA:24IO1NNCC3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s6;s6;s1s5;s8;s9;s11s12;s5;s5;s3;s4;s8;s9;s10;s10;s11;s12;s13;/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-8234.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=000255546-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000255546</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">127 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">126.9004000 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">5 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000121 0.000048 0.137781 0.034934</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">-8.179284e-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">704.3802411916</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">153</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">351</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">153</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="5.017135"
                                 y3="1.651387"
                                 z3="0.871198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.932031"
                                 y3="-1.599677"
                                 z3="-0.097016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.248302"
                                 y3="0.206424"
                                 z3="-0.776315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.055828"
                                 y3="0.516048"
                                 z3="-0.488003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.480915"
                                 y3="-0.577586"
                                 z3="-0.721168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.421839"
                                 y3="0.263436"
                                 z3="-0.176383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.02349"
                                 y3="-0.377009"
                                 z3="-0.423781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.329105"
                                 y3="1.350004"
                                 z3="-0.314715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.903386"
                                 y3="-1.000857"
                                 z3="0.257917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.264156"
                                 y3="-0.428329"
                                 z3="0.591674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.697396"
                                 y3="1.178276"
                                 z3="-0.024177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.276877"
                                 y3="-1.154027"
                                 z3="0.546461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.182748"
                                 y3="-0.077306"
                                 z3="0.410129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.183283"
                                 y3="-1.640751"
                                 z3="-0.805266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.123861"
                                 y3="-0.325439"
                                 z3="-1.583304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.335467"
                                 y3="1.215002"
                                 z3="-0.914079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.143018"
                                 y3="1.466997"
                                 z3="-0.806314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.962332"
                                 y3="2.330015"
                                 z3="-0.648913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.204643"
                                 y3="-1.832815"
                                 z3="0.359632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.637445"
                                 y3="-0.622221"
                                 z3="1.474289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.171206"
                                 y3="-1.052068"
                                 z3="0.605569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.382537"
                                 y3="2.02595"
                                 z3="-0.136606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.63988"
                                 y3="-2.132477"
                                 z3="0.881303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.245538"
                                 y3="-0.212076"
                                 z3="0.636972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C9H11IN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.0135699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11IN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h1-5,11-12H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,8,9,10,5,6,7,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,13.1/rA:24IO1NNCC3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s6;s6;s1s5;s8;s9;s11s12;s5;s5;s3;s4;s8;s9;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 5.309890 0.000000 3.531098 2.335812 0.000000 5.373209 2.367494 2.342649 0.000000 3.140688 2.816211 1.461864 3.709306 0.000000 6.669649 3.003031 3.719288 1.423694 5.004109 0.000000 4.662677 1.268880 1.401727 1.402356 2.483467 2.539884 0.000000 7.447447 4.402615 4.740623 2.427612 6.134912 1.422286 3.772845 0.000000 7.436674 2.919615 4.445636 2.504170 5.488940 1.420894 3.069284 2.456764 0.000000 2.229424 3.598528 2.517533 4.551902 1.536001 5.779186 3.396424 6.888766 6.203044 0.000000 8.773174 5.399437 6.071370 3.730241 7.422735 2.457287 4.986518 1.409299 2.836665 8.145352 0.000000 8.761646 4.281071 5.841932 3.772853 6.899777 2.443946 4.476414 2.812484 1.411806 7.576006 2.437643 0.000000 9.372236 5.360576 6.545728 4.264995 7.762850 2.843012 5.281112 2.449205 2.464063 8.456144 1.414452 1.413689 0.000000 4.124526 2.360390 2.070527 3.904392 1.107239 5.022805 2.531261 6.290602 5.235840 2.142357 7.476681 6.617986 7.627579 0.000000 3.275723 3.744398 2.109936 4.401998 1.104643 5.751608 3.310507 6.786545 6.338296 2.181925 8.115670 7.745539 8.546057 1.794457 0.000000 3.250998 3.249560 1.021668 2.527522 2.136033 3.945507 2.120419 4.704859 4.924579 2.947485 6.098255 6.264494 6.775745 2.980932 2.453400 0.000000 5.158010 3.245017 2.454010 1.022333 3.915243 2.072233 2.078923 2.523242 3.377967 4.746621 3.929870 4.516132 4.751511 4.347564 4.434372 2.209513 0.000000 7.175251 4.911660 4.717553 2.636499 6.171572 2.187731 4.036557 1.098468 3.452611 6.922187 2.174223 3.910946 3.441949 6.501445 6.705689 4.447993 2.280806 0.000000 7.149258 2.197329 4.167937 2.748712 4.969727 2.174570 2.774470 3.442310 1.091211 5.651034 3.927823 2.188564 3.457379 4.543982 5.868572 4.841891 3.750251 4.349760 0.000000 2.727005 3.277756 2.771568 4.334341 2.201483 5.394948 3.239685 6.533753 5.685397 1.099714 7.699811 6.996537 7.911055 2.537723 3.110234 3.282505 4.666584 6.676914 5.114080 0.000000 2.720839 4.331756 3.469405 5.565678 2.200556 6.768326 4.326524 7.929157 7.083314 1.100901 9.166412 8.448905 9.406637 2.507756 2.532999 3.935778 5.798429 7.993721 6.428180 1.814350 0.000000 9.460962 6.433613 6.905645 4.596052 8.303854 3.445834 5.922990 2.169149 3.932353 9.017715 1.095723 3.435305 2.182320 8.434064 8.943197 6.811291 4.608859 2.492450 5.023478 8.598134 10.064742 0.000000 9.447838 4.705673 6.548957 4.662093 7.462662 3.432026 5.150916 3.908486 2.164390 8.090846 3.432825 1.096018 2.177255 7.045698 8.343581 7.080521 5.487675 5.006951 2.508449 7.456002 8.881360 4.345134 0.000000 10.433111 6.373895 7.637418 5.359928 8.839068 3.938062 6.360276 3.442584 3.454828 9.512260 2.183332 2.184283 1.095054 8.669843 9.629544 7.868542 5.825710 4.346857 4.362630 8.931781 10.450604 2.520308 2.515109 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H11IN2O</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="3.467035"
                                 y3="-0.591297"
                                 z3="-0.219897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.180569"
                                 y3="1.973997"
                                 z3="-0.101692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.364687"
                                 y3="0.595165"
                                 z3="0.978598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.820395"
                                 y3="-0.180155"
                                 z3="0.64348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.445055"
                                 y3="1.56912"
                                 z3="0.832772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.178873"
                                 y3="-0.244104"
                                 z3="0.222346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.908446"
                                 y3="0.869288"
                                 z3="0.460112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.894912"
                                 y3="-1.435331"
                                 z3="0.524278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.832168"
                                 y3="0.809494"
                                 z3="-0.471972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.348407"
                                 y3="1.329983"
                                 z3="-0.386271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.243522"
                                 y3="-1.57399"
                                 z3="0.139379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.182869"
                                 y3="0.652316"
                                 z3="-0.851572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.89906"
                                 y3="-0.529508"
                                 z3="-0.553442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.96378"
                                 y3="2.556642"
                                 z3="0.694382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.047954"
                                 y3="1.600763"
                                 z3="1.757838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.611594"
                                 y3="-0.337945"
                                 z3="1.313483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.488689"
                                 y3="-1.00419"
                                 z3="1.149545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.394688"
                                 y3="-2.253663"
                                 z3="1.05976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.280265"
                                 y3="1.723101"
                                 z3="-0.698837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.773122"
                                 y3="1.241327"
                                 z3="-1.319308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.133194"
                                 y3="2.096762"
                                 z3="-0.476514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.780268"
                                 y3="-2.498326"
                                 z3="0.380455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.679071"
                                 y3="1.469716"
                                 z3="-1.387198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.946703"
                                 y3="-0.636085"
                                 z3="-0.853823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C9H11IN2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.0135699999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11IN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h1-5,11-12H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,8,9,10,5,6,7,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,13.1/rA:24IO1NNCC3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s2s3s4;s6;s6;s1s5;s8;s9;s11s12;s5;s5;s3;s4;s8;s9;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4668253 0.1465776 0.1383581</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= 4950 NPrTT= 24822 LenC2= 4578 LenP2D= 15574.</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= 153 RedAO= T EigKep= 8.86D-04 NBF= 153</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153</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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-544.786867728675</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.648862398974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.138005329702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-544.953038166551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.304175767578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.009199856019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056161689468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.037659175932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028459319914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.042504493832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004845317900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.042816549196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000312055364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.042843285769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026736573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.042848347781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005062011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.042848656486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000308705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.042848690721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.042848696252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.042848696959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.042848697015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-545.042848697032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-545.042848697</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.343807130421e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.673304798060e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.895009951296e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=71318839.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       90913 IEndB=       90913 NGot=   402653184 MDV=   333160401</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   333160401 LenY=   333136551</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=  11781 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652787 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=71235220.</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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 6.64D-15 1.33D-09 XBig12= 3.30D+02 1.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 6.64D-15 1.33D-09 XBig12= 6.98D+01 2.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 6.64D-15 1.33D-09 XBig12= 2.67D-01 7.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 6.64D-15 1.33D-09 XBig12= 1.40D-04 1.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.64D-15 1.33D-09 XBig12= 2.86D-08 1.70D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.64D-15 1.33D-09 XBig12= 2.02D-12 1.85D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.64D-15 1.33D-09 XBig12= 6.67D-16 2.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 345 with 75 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 137.16 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">198.788 -0.053 136.029 18.446 -16.273 76.655</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">304.758 -12.828 285.015 46.344 -53.797 129.637</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">PT871.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T06:40:24.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.73784 -14.04627 -14.03533 -10.03821 -9.95754 -9.95691 -9.95678 -9.90966 -9.90817 -9.90373 -9.90049 -9.89662 -0.96841 -0.87307 -0.85178 -0.76925 -0.72175 -0.67798 -0.67424 -0.63707 -0.59307 -0.56498 -0.55296 -0.54015 -0.51081 -0.48701 -0.45368 -0.43422 -0.41455 -0.40521 -0.39398 -0.38773 -0.38233 -0.37463 -0.36435 -0.35699 -0.33026 -0.31851 -0.31111 -0.30248 -0.27278 -0.24004 -0.23635 -0.22869 -0.22460 -0.21901 -0.19227</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="106">-0.08047 -0.03873 -0.03636 0.00633 0.01111 0.03015 0.03751 0.05908 0.07805 0.09675 0.10390 0.10652 0.11205 0.11822 0.13348 0.14143 0.14709 0.15997 0.16715 0.17592 0.17693 0.19118 0.19269 0.22400 0.23517 0.24239 0.24962 0.26160 0.27916 0.28159 0.29262 0.30591 0.30715 0.31694 0.32248 0.32975 0.33226 0.34830 0.35903 0.36809 0.37111 0.38678 0.39369 0.39923 0.40152 0.41548 0.42063 0.43879 0.43916 0.47558 0.47809 0.49949 0.51470 0.53669 0.55444 0.59414 0.60597 0.61774 0.62425 0.64248 0.64714 0.66058 0.69704 0.71243 0.76034 0.76408 0.78888 0.80506 0.81419 0.83426 0.88031 0.89517 0.91186 0.93097 0.95852 0.96545 0.98608 1.01703 1.02454 1.04807 1.06278 1.09153 1.10128 1.10871 1.13460 1.19799 1.22305 1.28821 1.35472 1.40471 1.43323 1.49711 1.70290 12.08009 22.28503 22.38670 22.46805 22.54676 22.55903 22.58517 22.63386 22.67566 22.77169 31.46076 31.50856 41.54842</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">I O N N C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">0.011419 -0.297633 -0.408269 -0.487572 -0.344531 0.479536 0.296704 -0.446223 -0.343744 -0.709111 -0.197538 -0.212623 -0.259322 0.276386 0.252424 0.300521 0.291358 0.214046 0.306233 0.310543 0.289890 0.224754 0.224876 0.227876</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">I O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.011419 -0.297633 -0.107748 -0.196214 0.184278 0.479536 0.296704 -0.232177 -0.037511 -0.108678 0.027216 0.012253 -0.031446</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">2.53868232e-01 -6.14969385e-01 7.12916137e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.98788377e+02 -5.30489563e-02 1.36028729e+02 1.84464424e+01 -1.62732099e+01 7.66554235e+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">-2.9358 -0.0004 -0.0003 -0.0002 3.7448 7.9229 8.7266 30.7995 53.5341</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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               <property>
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