<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250383</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-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">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="3.44992"
                        y3="-0.0928"
                        z3="-0.00004"/>
                  <atom elementType="I"
                        id="a2"
                        x3="-3.44998"
                        y3="-0.09318"
                        z3="-0.00011"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.64798"
                        y3="-1.17154"
                        z3="0.00022"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.64794"
                        y3="-1.1716"
                        z3="0.00022"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.69971"
                        y3="1.24546"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.69991"
                        y3="1.2454"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.34795"
                        y3="0.00251"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.34802"
                        y3="0.00238"
                        z3="-0.00003"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.26188"
                        y3="2.18245"
                        z3="-0.00009"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.26217"
                        y3="2.18233"
                        z3="-0.00012"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
               </bondArray>
               <formula concise="C4H2I2N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">329.86514</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/C4H2I2N2/c5-3-1-2-4(6)8-7-3/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10IIN2N2C3C3C3C3HH/rB:;;s3;;s5;s1s3s5;s2s4s6;s5;s6;/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-873.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=000250383.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000250383</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 2 3 4 5 6 7 8 9 10</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">127 127 14 14 12 12 12 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">126.9004000 126.9004000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">5 5 2 2 0 0 0 0 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">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="10">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="10">1 2 3 3 4 5 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="10">7 8 4 7 8 6 7 9 8 10</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="10">2.1041 2.1041 1.2959 1.3669 1.3669 1.3996 1.4018 1.0927 1.4018 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="10">estimate D2E/DX2|estimate D2E/DX2|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="14">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">4 3 6 6 7 5 5 8 1 1 3 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">3 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="14">7 8 7 9 9 8 10 10 3 5 5 4 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="14">120.8061 120.8062 117.5406 120.9655 121.4939 117.5404 120.9656 121.494 118.2071 120.1397 121.6533 118.2062 120.1404 121.6534</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="17">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">7 4 4 3 3 7 7 9 9 6 6 9 9 5 5 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="17">4 7 7 8 8 6 6 6 6 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="17">8 1 5 2 6 8 10 8 10 1 3 1 3 2 4 2 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="17">0.002 -179.9977 0.006 179.9971 -0.0089 0.0002 179.9969 -179.9982 -0.0015 179.9969 -0.007 -0.0047 179.9915 -179.9986 0.0076 0.0048 -179.9891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">10</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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= 1275 NPrTT= 6249 LenC2= 1271 LenP2D= 4958.</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= 86 RedAO= T EigKep= 2.09D-03 NBF= 86</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86</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 5 out of a maximum of 51</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="24">0.02073 0.02078 0.02080 0.02085 0.02091 0.02097 0.02325 0.12099 0.13862 0.14586 0.16000 0.17904 0.22477 0.23005 0.25000 0.25000 0.31399 0.34503 0.34554 0.42756 0.45466 0.49200 0.49900 0.54929</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.79913103D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00162827 0.00000245 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000229 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="41">4.05600 4.05600 2.63332 2.56593 2.56593 2.65309 2.68329 2.06454 2.68329 2.06454 2.06986 2.06986 2.04203 2.12016 2.12099 2.04203 2.12017 2.12099 2.01878 2.09311 2.17129 2.01878 2.09311 2.17129 0.00000 3.14157 -0.00004 -3.14159 0.00005 0.00001 -3.14158 3.14159 0.00000 -3.14158 0.00004 0.00003 -3.14154 3.14159 -0.00005 -0.00001 3.14153</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="41">-0.00002 -0.00002 -0.00075 -0.00040 -0.00040 -0.00034 0.00059 0.00002 0.00059 0.00002 0.00020 0.00020 -0.00009 0.00009 0.00000 -0.00009 0.00009 0.00000 0.00049 -0.00037 -0.00012 0.00049 -0.00037 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="41">-0.00005 -0.00005 0.00208 -0.00183 -0.00183 -0.00117 0.00085 0.00001 0.00085 0.00001 -0.00019 -0.00019 -0.00003 0.00052 -0.00049 -0.00003 0.00052 -0.00049 0.00111 -0.00132 0.00021 0.00111 -0.00132 0.00021 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="41">-0.00050 -0.00050 -0.00289 0.00001 0.00001 -0.00013 0.00087 0.00004 0.00087 0.00004 0.00077 0.00077 -0.00002 0.00014 -0.00011 -0.00002 0.00014 -0.00011 0.00172 -0.00098 -0.00075 0.00172 -0.00097 -0.00075 0.00001 -0.00001 0.00005 0.00005 -0.00007 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00001 -0.00005 -0.00005 0.00008 -0.00005 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="41">-0.00055 -0.00055 -0.00081 -0.00182 -0.00182 -0.00130 0.00172 0.00004 0.00172 0.00004 0.00058 0.00058 -0.00005 0.00066 -0.00061 -0.00005 0.00066 -0.00061 0.00283 -0.00230 -0.00053 0.00283 -0.00230 -0.00053 0.00001 0.00000 0.00004 0.00003 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00000 -0.00005 -0.00003 0.00006 -0.00003 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="41">4.05545 4.05545 2.63251 2.56411 2.56411 2.65179 2.68501 2.06458 2.68501 2.06458 2.07044 2.07044 2.04199 2.12082 2.12038 2.04199 2.12082 2.12038 2.02161 2.09081 2.17076 2.02161 2.09081 2.17076 0.00000 3.14157 0.00000 -3.14155 -0.00001 -0.00001 3.14159 3.14158 0.00000 -3.14157 0.00000 0.00003 -3.14159 3.14155 0.00001 -0.00004 -3.14159</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">0.000750 0.000251 0.006361 0.001628</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.759770e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="10">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="10">1 2 3 3 4 5 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="10">7 8 4 7 8 6 7 9 8 10</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="10">2.1463 2.1463 1.3935 1.3578 1.3578 1.404 1.4199 1.0925 1.4199 1.0925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="10">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0008|-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0006|-DE/DX =    0.0|-DE/DX =    0.0006|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="14">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">4 3 6 6 7 5 5 8 1 1 3 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">3 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="14">7 8 7 9 9 8 10 10 3 5 5 4 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="14">118.5943 118.5943 116.9999 121.4765 121.5236 116.9999 121.4765 121.5236 115.6678 119.9264 124.4058 115.6678 119.9264 124.4058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0005|-DE/DX =   -0.0004|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="16">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">7 4 4 3 3 7 7 9 9 6 6 9 9 5 5 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="16">4 7 7 8 8 6 6 6 6 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="16">8 1 5 2 6 8 10 8 10 1 3 1 3 2 4 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="16">-0.0001 179.9988 -0.0025 -179.9997 0.003 0.0005 180.0007 179.9999 0.0002 -179.9991 0.0023 0.0015 -179.9972 179.9997 -0.0031 -0.0006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="3.449915"
                                 y3="-0.092804"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="-3.449982"
                                 y3="-0.093176"
                                 z3="-0.000106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.64798"
                                 y3="-1.17154"
                                 z3="0.000218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.647942"
                                 y3="-1.171603"
                                 z3="0.000216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.69971"
                                 y3="1.245462"
                                 z3="-0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.699912"
                                 y3="1.245395"
                                 z3="-0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.347947"
                                 y3="0.002509"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.348024"
                                 y3="0.002377"
                                 z3="-0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.261881"
                                 y3="2.182452"
                                 z3="-0.000094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.262174"
                                 y3="2.182327"
                                 z3="-0.000116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                        </bondArray>
                        <formula concise="C4H2I2N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">329.86514</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H2I2N2/c5-3-1-2-4(6)8-7-3/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10IIN2N2C3C3C3C3HH/rB:;;s3;;s5;s1s3s5;s2s4s6;s5;s6;/rC:;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="55">0.000000 6.899897 0.000000 3.002418 4.237471 0.000000 4.237480 3.002405 1.295922 0.000000 3.058526 4.360263 2.417556 2.767376 0.000000 4.360257 3.058538 2.767379 2.417557 1.399622 0.000000 2.104128 4.798883 1.366874 2.315623 1.401836 2.395515 0.000000 4.798883 2.104129 2.315624 1.366874 2.395511 1.401836 2.695971 0.000000 3.156625 5.232603 3.409712 3.859677 1.092697 2.174099 2.181641 3.400637 0.000000 5.232591 3.156647 3.859678 3.409711 2.174099 1.092694 3.400638 2.181640 2.524055 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.8768609 0.1634946 0.1590692</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="22">-9.97081 -1.00290 -0.80221 -0.79921 -0.69126 -0.66718 -0.62738 -0.60842 -0.50849 -0.48483 -0.43019 -0.42932 -0.39314 -0.38241 -0.32889 -0.31939 -0.29472 -0.26154 -0.25792 -0.25214 -0.23783 -0.20099</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="59">-0.11175 -0.10071 -0.08684 -0.07907 0.02670 0.02724 0.03503 0.04017 0.04350 0.05054 0.05477 0.09826 0.11470 0.16029 0.17062 0.19338 0.19545 0.25813 0.27461 0.30435 0.31989 0.32020 0.34225 0.35431 0.37252 0.38207 0.40452 0.41580 0.43869 0.48387 0.51060 0.51600 0.52687 0.54863 0.60893 0.62532 0.62588 0.71958 0.73223 0.75659 0.75939 0.75952 0.86893 0.90198 0.96258 1.01552 1.14278 1.18249 1.29612 1.31362 1.43752 12.18759 13.41225 22.25803 22.43951 22.53070 22.67086 31.38454 31.53121</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="86">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="86">O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="86">-14.06727 -14.06713 -10.00833 -10.00831 -9.97116 -9.97081 -1.00290 -0.80221 -0.79921 -0.69126 -0.66718 -0.62738 -0.60842 -0.50849 -0.48483 -0.43019 -0.42932 -0.39314 -0.38241 -0.32889 -0.31939 -0.29472 -0.26154 -0.25792 -0.25214 -0.23783 -0.20099 -0.11175 -0.10071 -0.08684 -0.07907 0.02670 0.02724 0.03503 0.04017 0.04350 0.05054 0.05477 0.09826 0.11470 0.16029 0.17062 0.19338 0.19545 0.25813 0.27461 0.30435 0.31989 0.32020 0.34225 0.35431 0.37252 0.38207 0.40452 0.41580 0.43869 0.48387 0.51060 0.51600 0.52687 0.54863 0.60893 0.62532 0.62588 0.71958 0.73223 0.75659 0.75939 0.75952 0.86893 0.90198 0.96258 1.01552 1.14278 1.18249 1.29612 1.31362 1.43752 12.18759 13.41225 22.25803 22.43951 22.53070 22.67086 31.38454 31.53121</array>
                     <matrix cols="86"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
                             rows="86">0.00000 -0.00001 0.00016 0.00002 -0.00011 0.00001 0.01003 0.08806 0.04914 0.28636 -0.29195 -0.19424 0.19535 -0.00758 0.13788 -0.00003 0.05470 -0.11600 -0.07349 0.00000 0.00000 -0.01071 0.00000 -0.00465 -0.00538 0.00000 -0.00937 0.00000 0.00000 -0.13520 -0.12163 0.00001 -0.01498 0.00000 -0.01122 0.00265 -0.00754 0.00000 -0.01235 -0.02745 0.01739 0.06273 -0.03448 -0.08750 -0.00001 -0.07080 0.02343 -0.00001 -0.00002 0.04072 0.01829 -0.00001 0.04067 -0.01576 -0.04966 -0.13943 -0.14535 -0.04588 -0.00002 0.03771 0.01221 0.00578 0.00000 -0.00355 -0.02639 0.00000 -0.00686 0.00114 0.03038 0.01087 -0.01171 0.00274 0.04099 -0.02596 0.05855 -0.02496 0.03361 -0.01253 -1.31109 -1.34308 0.03813 0.03927 0.02094 -0.01520 0.00673 -0.00046 0.00146 -0.00113 -0.00044 0.00102 0.00137 -0.00057 -0.00605 0.03679 0.02406 0.23653 -0.28121 -0.19264 0.21673 -0.01737 0.17259 -0.00005 0.09006 -0.15794 -0.12011 0.00000 0.00000 -0.00966 0.00000 -0.00595 -0.00020 0.00000 -0.02193 0.00001 0.00000 -0.38278 -0.35468 0.00003 -0.04542 0.00002 -0.08513 -0.01473 0.05789 0.00000 -0.18878 0.10881 -0.17091 0.32223 -0.12834 -0.34617 -0.00004 -0.53614 0.17658 -0.00003 -0.00015 0.78453 0.72674 -0.00014 0.65718 -0.41777 -0.31354 -1.40652 -0.97542 0.01390 0.00017 0.17513 0.18770 -0.00479 0.00003 -0.00543 -0.19204 0.00000 0.17584 0.01771 0.47024 -0.21840 -0.23751 -0.12894 0.72079 -0.70849 1.07436 -0.71625 0.22431 -0.92097 1.91246 2.28277 -0.12022 -0.05708 -0.03578 0.05483 -0.08211 -0.07942 -0.00009 0.00010 -0.00034 -0.00036 -0.00005 -0.00006 -0.00954 -0.04060 -0.02322 -0.06151 0.04212 0.00112 0.01494 -0.00731 0.11310 -0.00005 0.09396 -0.27020 -0.19494 -0.00001 0.00000 -0.21706 0.00001 0.00547 0.03737 -0.00002 0.03213 -0.00001 -0.00001 0.29520 0.25891 -0.00006 0.07893 -0.00004 0.13618 -0.02927 -0.18526 -0.00001 0.04295 0.02367 -0.00545 -0.01413 0.06612 0.03253 0.00000 -0.05043 0.01060 0.00001 -0.00001 0.05324 0.06825 -0.00001 0.01472 -0.10142 -0.15031 -0.33802 -0.44469 0.16074 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-0.05180 0.00000 0.01317 0.00001 -0.02457 0.00071 0.00372 0.00001 -0.09893 0.05207 -0.06861 -0.12373 0.02186 -0.10062 0.00001 0.04360 0.03466 0.00000 0.00002 -0.09683 -0.09665 0.00003 -0.05043 0.12854 -0.10046 0.00049 -0.12643 -0.12170 -0.00009 0.00886 0.01732 -0.01988 -0.00008 -0.04956 0.02250 -0.00001 -0.01546 -0.00199 -0.05290 0.23092 0.17316 0.24804 -0.41412 -0.95407 0.34898 -0.19004 -0.99642 -0.39976 0.06466 0.01572 0.02367 -0.01269 0.00432 0.01275 -0.00335 -0.00778 -0.00145 -0.00009 0.00203 0.00062 0.00119 0.00071 0.01697 -0.01691 0.00777 0.01400 0.00124 0.00599 0.00037 -0.01956 -0.06228 -0.00009 0.12909 0.03686 -0.10703 0.00000 -0.00002 0.03699 0.00000 0.02322 -0.04271 0.00000 -0.07861 0.00003 -0.00004 -0.04057 -0.11801 -0.00016 0.27957 0.00003 -0.11966 -0.09051 -0.08775 0.00001 -0.81920 0.15630 -0.17431 -0.87567 0.71773 -0.76916 0.00006 0.68137 0.10071 0.00014 0.00030 -2.57086 -1.37559 0.00058 -0.48435 1.49008 -1.86052 0.66192 0.19467 -0.83539 -0.00073 1.35079 1.91046 -1.91214 -0.00283 -1.06228 -0.30709 0.00001 -0.44880 -0.00212 -0.05637 -0.84198 -0.91828 -0.84714 0.35648 2.93988 -0.53232 1.57602 3.71420 1.07339 -0.03577 -0.07498 -0.06963 0.07222 -0.02627 -0.07364 0.10314 0.01482 0.00007 0.00010 0.00032 -0.00030 -0.00033 0.00018 0.00573 -0.01919 0.06008 -0.03214 0.03535 -0.09052 0.06774 -0.08191 -0.12601 0.00016 -0.20658 -0.05394 -0.10943 0.00001 -0.00001 -0.01142 0.00000 0.00707 -0.02109 0.00000 0.05325 0.00000 -0.00001 0.00261 -0.05180 -0.00002 0.01317 0.00001 -0.02457 -0.00071 -0.00372 -0.00001 -0.09893 -0.05207 0.06859 -0.12374 0.02183 0.10063 0.00000 -0.04360 0.03466 -0.00002 -0.00002 0.09683 -0.09666 -0.00002 -0.05043 0.12854 0.10045 -0.00049 -0.12643 -0.12170 -0.00009 -0.00886 -0.01732 0.01988 -0.00002 -0.04956 -0.02250 -0.00002 -0.01547 0.00199 0.05290 -0.23092 0.17316 -0.24802 -0.41413 -0.95403 -0.34908 -0.18987 0.99646 0.39976 0.06466 -0.01572 0.02367 0.01269 0.00432 -0.01275 -0.00335 0.00778 -0.00145 0.00008 -0.00203 0.00064 0.00119 -0.00071 0.01697 0.01691 0.00777 0.01400 -0.00124 -0.00600 0.00037 -0.01956 -0.06228 0.00011 -0.12909 -0.03686 -0.10703 0.00000 -0.00002 0.03699 0.00000 -0.02323 -0.04271 0.00000 0.07861 -0.00003 -0.00004 0.04057 -0.11801 -0.00027 0.27956 0.00004 -0.11966 0.09051 0.08775 -0.00003 -0.81919 -0.15633 0.17419 -0.87569 0.71747 0.76940 -0.00002 -0.68139 0.10078 -0.00045 -0.00033 2.57083 -1.37566 -0.00050 -0.48441 1.49011 1.86048 -0.66193 0.19468 -0.83542 -0.00086 -1.35076 -1.91050 1.91224 0.00063 -1.06216 0.30707 -0.00007 -0.44883 0.00216 0.05627 0.84194 -0.91830 0.84713 0.35654 2.93979 0.53266 1.57538 -3.71452 -1.07337 -0.03577 0.07499 -0.06964 -0.07222 -0.02628 0.07364 0.10314 -0.01482</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   I  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   I  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="86">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="86">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="86">1.03697 0.96075 0.68893 1.08800 1.05676 0.25054 0.84139 0.83675 0.01129 0.02671 0.01968 1.03697 0.96075 0.68894 1.08800 1.05676 0.25054 0.84138 0.83675 0.01129 0.02671 0.01968 1.15993 0.83003 0.91108 0.77123 0.90820 1.14004 0.82758 -0.02764 0.21898 0.24927 1.15993 0.83003 0.91108 0.77123 0.90818 1.14006 0.82758 -0.02767 0.21901 0.24927 1.17442 0.81411 0.76657 0.46492 0.92476 0.94391 0.74305 -0.04505 0.09146 0.20109 1.17442 0.81411 0.76657 0.46492 0.92477 0.94391 0.74305 -0.04502 0.09143 0.20109 1.17446 0.81416 0.75362 0.64872 0.83797 0.89933 0.79928 0.04693 0.14576 0.26655 1.17446 0.81416 0.75362 0.64871 0.83797 0.89934 0.79927 0.04693 0.14576 0.26655 0.50967 0.21784 0.50968 0.21784</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0002 4.6980 -0.0005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6980</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.1471 -76.4850 -76.1035</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0003 0.0000 0.0011</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4315 -2.9065 -2.5250 0.0003 0.0000 0.0011</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0072 27.5444 0.0055 0.0021 5.5359 -0.0011 0.0030 -0.6406 -0.0011 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2765.5161 -331.0305 -112.9161 -0.0515 -0.0127 -0.0799 0.0145 -0.0163 0.0126 -598.1557 -564.3047 -77.8611 0.0058 -0.0054 -0.0262</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="3.490124"
                                 y3="-0.10832"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="-3.490188"
                                 y3="-0.10868"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.696771"
                                 y3="-1.191101"
                                 z3="0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.696723"
                                 y3="-1.191173"
                                 z3="0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.701873"
                                 y3="1.266289"
                                 z3="-0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.702079"
                                 y3="1.266216"
                                 z3="-0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.346573"
                                 y3="0.001151"
                                 z3="0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.346648"
                                 y3="0.001012"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.272276"
                                 y3="2.198068"
                                 z3="-0.000155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.272579"
                                 y3="2.197937"
                                 z3="-0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                        </bondArray>
                        <formula concise="C4H2I2N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">329.86514</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H2I2N2/c5-3-1-2-4(6)8-7-3/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10IIN2N2C3C3C3C3HH/rB:;;s3;;s5;s1s3s5;s2s4s6;s5;s6;/rC:;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="55">0.000000 6.980312 0.000000 2.995870 4.324611 0.000000 4.324610 2.995870 1.393494 0.000000 3.108680 4.411793 2.457395 2.827576 0.000000 4.411793 3.108680 2.827577 2.457395 1.403952 0.000000 2.146344 4.838008 1.357832 2.365733 1.419934 2.407772 0.000000 4.838007 2.146344 2.365733 1.357832 2.407772 1.419934 2.693221 0.000000 3.199730 5.291706 3.437684 3.919683 1.092507 2.183215 2.198173 3.418453 0.000000 5.291706 3.199729 3.919683 3.437684 2.183215 1.092507 3.418454 2.198173 2.544855 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.6849576 0.1597379 0.1553722</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= 86 86 86 86 86 MxSgAt= 10 MxSgA2= 10.</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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= 1275 NPrTT= 6249 LenC2= 1269 LenP2D= 4940.</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= 86 RedAO= T EigKep= 2.21D-03 NBF= 86</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86</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= 86 86 86 86 86 MxSgAt= 10 MxSgA2= 10.</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">-285.516097658710</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.522870229011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006772570301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.550354174747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027483945736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.548203592837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002150581911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.556968538977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008764946140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.559158908666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002190369689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.559176708875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017800209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.559178958445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002249570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.559178970597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.559178970698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.559178970702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-285.559178971</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.686970514265e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.214638223267e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.804863688619e+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=7948031.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       41790 IEndB=       41790 NGot=   939524096 MDV=   932482896</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   932482896 LenY=   932475059</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=   3741 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.17002850e-05 1.84835500e+00 -2.11420647e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="10">53 53 7 7 6 6 6 6 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009139314 -0.002627794 -0.000000297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009138910 -0.002627758 -0.000000797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.066236052 -0.008184901 0.000000725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066233795 -0.008191579 -0.000005231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006672926 0.010313729 -0.000001123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006673464 0.010310567 -0.000000100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006065460 0.000104504 0.000003085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006064405 0.000104316 0.000007806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000155451 0.000398602 -0.000001163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000154383 0.000400314 -0.000002904</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066236052</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017762115</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">-285.565874558612</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.565929725288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055166676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.565928120604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001604684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.565930811522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002690917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.565931074336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.565931141161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.565931142261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.565931142306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.565931142306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-285.565931142</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.683901971476e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.206578552906e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.766551805692e+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=7948031.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       41790 IEndB=       41790 NGot=   939524096 MDV=   932482896</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   932482896 LenY=   932475059</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=   3741 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="86">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="86">O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="86">-14.073112 -14.073066 -10.015017 -10.014993 -9.977770 -9.977444 -0.971770 -0.808778 -0.791153 -0.684763 -0.667473 -0.629676 -0.595189 -0.508863 -0.483736 -0.434587 -0.420265 -0.389994 -0.378167 -0.330246 -0.312062 -0.287325 -0.259988 -0.257330 -0.250871 -0.240596 -0.224469 -0.124599 -0.099802 -0.098990 -0.086898 0.018965 0.027188 0.035532 0.039222 0.043021 0.049201 0.051847 0.093778 0.100933 0.142673 0.169285 0.183294 0.185558 0.234305 0.256496 0.305292 0.317763 0.318841 0.335139 0.353679 0.370367 0.383461 0.400588 0.401041 0.435945 0.483613 0.508663 0.514995 0.515910 0.537083 0.600327 0.620298 0.633730 0.704129 0.733130 0.754623 0.757197 0.758842 0.862308 0.902251 0.950134 0.999365 1.138713 1.165842 1.291509 1.312786 1.407388 12.089990 13.252248 22.254171 22.434145 22.516011 22.654869 31.418225 31.474124</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="86">22.047434 22.046180 15.955661 15.958306 15.955245 15.954850 1.934670 1.890687 1.687621 0.768110 1.052554 1.288720 1.509944 1.428671 1.125945 1.425062 1.163111 1.033715 1.243904 1.100273 1.359744 1.487330 0.580222 0.558005 0.663992 0.782209 2.192931 1.782903 1.588636 1.360597 1.364603 1.660484 0.466478 0.186323 0.273543 0.256367 0.297480 0.500115 1.163267 1.812940 1.895256 0.984838 1.423969 1.509211 1.448569 1.277008 1.796048 1.396362 1.349252 1.734912 2.033700 1.479406 1.846297 2.691851 2.265229 1.761368 1.882076 3.018622 1.945804 2.026442 2.945302 1.904189 1.934641 1.931996 1.800285 1.133180 2.290343 1.655117 1.143487 2.780815 2.503826 2.351404 1.922249 2.451287 1.848516 2.881831 4.036229 3.699307 2.746654 2.838349 57.374400 57.380235 57.388879 57.384756 80.089559 80.043589</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.683901971476D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT200.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T14:28:33.000+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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">I I N N C C C C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.182233 0.182232 0.011314 0.011315 -0.079245 -0.079247 -0.386786 -0.386784 0.272483 0.272485</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="22">-9.97744 -0.97177 -0.80878 -0.79115 -0.68476 -0.66747 -0.62968 -0.59519 -0.50886 -0.48374 -0.43459 -0.42027 -0.38999 -0.37817 -0.33025 -0.31206 -0.28732 -0.25999 -0.25733 -0.25087 -0.24060 -0.22447</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="59">-0.12460 -0.09980 -0.09899 -0.08690 0.01897 0.02719 0.03553 0.03922 0.04302 0.04920 0.05185 0.09378 0.10093 0.14267 0.16929 0.18329 0.18556 0.23431 0.25650 0.30529 0.31776 0.31884 0.33514 0.35368 0.37037 0.38346 0.40059 0.40104 0.43594 0.48361 0.50866 0.51500 0.51591 0.53708 0.60033 0.62030 0.63373 0.70413 0.73313 0.75462 0.75720 0.75884 0.86231 0.90225 0.95013 0.99937 1.13871 1.16584 1.29151 1.31279 1.40739 12.08999 13.25225 22.25417 22.43415 22.51601 22.65487 31.41822 31.47412</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="86">O|O|O|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</array>
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="86">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="86">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="86">1.03812 0.95813 0.68169 1.08520 1.05773 0.26430 0.84563 0.84378 0.01081 0.02637 0.02068 1.03812 0.95813 0.68169 1.08519 1.05773 0.26431 0.84562 0.84378 0.01081 0.02636 0.02068 1.16014 0.82985 0.92313 0.80898 0.86457 1.11713 0.82190 0.01018 0.21266 0.26064 1.16014 0.82985 0.92313 0.80898 0.86455 1.11715 0.82190 0.01015 0.21269 0.26064 1.17445 0.81412 0.76774 0.47389 0.92080 0.93748 0.73971 -0.04302 0.08985 0.20390 1.17445 0.81412 0.76774 0.47389 0.92080 0.93747 0.73971 -0.04299 0.08982 0.20390 1.17453 0.81414 0.75808 0.63428 0.82405 0.89801 0.78994 0.07225 0.12697 0.26171 1.17453 0.81414 0.75808 0.63428 0.82405 0.89801 0.78994 0.07225 0.12697 0.26171 0.50877 0.21676 0.50877 0.21676</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">I I N N C C C C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.167562 0.167562 -0.009180 -0.009179 -0.078909 -0.078909 -0.353951 -0.353951 0.274477 0.274477</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.82524309e-05 1.89358482e+00 -1.39574407e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0002 4.8130 -0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8130</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.9139 -76.3439 -76.5162</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0002 0.0001 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0108 -2.4192 -2.5915 0.0002 0.0001 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0069 30.2976 -0.0095 0.0019 5.8329 -0.0027 0.0029 0.1562 -0.0054 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2841.1099 -337.0748 -113.9016 -0.0526 -0.0108 -0.0786 0.0072 -0.0180 0.0095 -612.1559 -578.8912 -79.5885 0.0020 -0.0059 -0.0258</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-285.5659311</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.749E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.756E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.7253839,-1.7986467,-1.9267372,0.0001492,0.0001042,-0.000112</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H2I2N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000983 1.8935848 -0.0001396</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="3.49012363"
                        y3="-0.10831963"
                        z3="0.00010754">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000009459 0.000212410 0.000000067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000009432 0.000212255 0.000000436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000835494 0.000500378 0.000001061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000835430 0.000500483 0.000001567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000544419 0.000592624 0.000000067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000544346 0.000592665 0.000001000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000251776 -0.001298462 -0.000001523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000251570 -0.001298415 -0.000003513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000049412 -0.000006962 0.000000314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000049453 -0.000006975 0.000000523</array>
                     </property>
                  </atom>
                  <atom elementType="I"
                        id="a2"
                        x3="-3.49018787"
                        y3="-0.10868019"
                        z3="0.00002817"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.69677076"
                        y3="-1.19110078"
                        z3="0.00009814"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.69672276"
                        y3="-1.19117286"
                        z3="0.00008786"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.70187289"
                        y3="1.26628884"
                        z3="-0.00007109"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.70207942"
                        y3="1.2662163"
                        z3="-0.0000854"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.34657304"
                        y3="0.001151"
                        z3="0.00004583"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.34664827"
                        y3="0.00101173"
                        z3="0.0000283"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.27227619"
                        y3="2.19806807"
                        z3="-0.0001554"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.27257919"
                        y3="2.19793651"
                        z3="-0.00018395"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">329.86514</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H2I2N2/c5-3-1-2-4(6)8-7-3/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10IIN2N2C3C3C3C3HH/rB:;;s3;;s5;s1s3s5;s2s4s6;s5;s6;/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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250383</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-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">24</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H2I2N2)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="3.49012"
                        y3="-0.10832"
                        z3="0.00011"/>
                  <atom elementType="I"
                        id="a2"
                        x3="-3.49019"
                        y3="-0.10868"
                        z3="0.00003"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.69677"
                        y3="-1.1911"
                        z3="0.0001"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.69672"
                        y3="-1.19117"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.70187"
                        y3="1.26629"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.70208"
                        y3="1.26622"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.34657"
                        y3="0.00115"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.34665"
                        y3="0.00101"
                        z3="0.00003"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.27228"
                        y3="2.19807"
                        z3="-0.00016"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.27258"
                        y3="2.19794"
                        z3="-0.00018"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
               </bondArray>
               <formula concise="C4H2I2N2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">329.86514</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/C4H2I2N2/c5-3-1-2-4(6)8-7-3/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10IIN2N2C3C3C3C3HH/rB:;;s3;;s5;s1s3s5;s2s4s6;s5;s6;/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-20370.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=000250383-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">000250383</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 2 3 4 5 6 7 8 9 10</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">127 127 14 14 12 12 12 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">126.9004000 126.9004000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">5 5 2 2 0 0 0 0 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">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">0.001299 0.000476 0.007317 0.002222</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.258385e-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">275.9672321589</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">27</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="3.490124"
                                 y3="-0.10832"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="-3.490188"
                                 y3="-0.10868"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.696771"
                                 y3="-1.191101"
                                 z3="0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.696723"
                                 y3="-1.191173"
                                 z3="0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.701873"
                                 y3="1.266289"
                                 z3="-0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.702079"
                                 y3="1.266216"
                                 z3="-0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.346573"
                                 y3="0.001151"
                                 z3="0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.346648"
                                 y3="0.001012"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.272276"
                                 y3="2.198068"
                                 z3="-0.000155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.272579"
                                 y3="2.197937"
                                 z3="-0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                        </bondArray>
                        <formula concise="C4H2I2N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">329.86514</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H2I2N2/c5-3-1-2-4(6)8-7-3/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10IIN2N2C3C3C3C3HH/rB:;;s3;;s5;s1s3s5;s2s4s6;s5;s6;/rC:;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="55">0.000000 6.980312 0.000000 2.995870 4.324611 0.000000 4.324611 2.995870 1.393494 0.000000 3.108680 4.411793 2.457395 2.827577 0.000000 4.411793 3.108680 2.827576 2.457395 1.403952 0.000000 2.146345 4.838008 1.357832 2.365734 1.419934 2.407772 0.000000 4.838008 2.146345 2.365733 1.357832 2.407772 1.419933 2.693221 0.000000 3.199731 5.291706 3.437684 3.919683 1.092507 2.183215 2.198173 3.418453 0.000000 5.291707 3.199730 3.919683 3.437685 2.183215 1.092508 3.418454 2.198173 2.544855 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H2I2N2</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="-3.490156"
                                 y3="-0.049781"
                                 z3="-0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="I"
                                 id="a2"
                                 x3="3.490156"
                                 y3="-0.049781"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.696747"
                                 y3="-1.132418"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.696747"
                                 y3="-1.132419"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.701976"
                                 y3="1.324971"
                                 z3="0.000124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.701976"
                                 y3="1.324971"
                                 z3="0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.346611"
                                 y3="0.0598"
                                 z3="0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.34661"
                                 y3="0.0598"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.272427"
                                 y3="2.256721"
                                 z3="0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.272428"
                                 y3="2.256721"
                                 z3="0.000237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                        </bondArray>
                        <formula concise="C4H2I2N2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">329.86514</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H2I2N2/c5-3-1-2-4(6)8-7-3/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10IIN2N2C3C3C3C3HH/rB:;;s3;;s5;s1s3s5;s2s4s6;s5;s6;/rC:;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.6849569 0.1597379 0.1553722</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= 1275 NPrTT= 6249 LenC2= 1269 LenP2D= 4940.</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= 86 RedAO= T EigKep= 2.21D-03 NBF= 86</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86</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= 86 86 86 86 86 MxSgAt= 10 MxSgA2= 10.</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">-285.527052155400</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.532782679533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005730524133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.554123616741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021340937208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.551748049518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002375567223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.563238566580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011490517062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.565886457831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002647891251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.565928237450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041779619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.565931124433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002886983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.565931140213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.565931140399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.565931140400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-285.565931140403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-285.565931140</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.683901963943e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.206578527675e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.766551679812e+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=7948167.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       41926 IEndB=       41926 NGot=   402653184 MDV=   395611848</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   395611848 LenY=   395604011</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=   3741 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=    10.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     11 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=1111111111</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= 402652994 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=7911890.</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= 3741 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 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 0 Test12= 4.83D-15 3.03D-09 XBig12= 4.80D+02 1.32D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 33 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 1 Test12= 4.83D-15 3.03D-09 XBig12= 1.07D+02 2.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 2 Test12= 4.83D-15 3.03D-09 XBig12= 7.35D-01 2.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 3 Test12= 4.83D-15 3.03D-09 XBig12= 2.22D-03 1.04D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 4 Test12= 4.83D-15 3.03D-09 XBig12= 1.25D-06 2.31D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 4.83D-15 3.03D-09 XBig12= 1.12D-10 2.14D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 4.83D-15 3.03D-09 XBig12= 1.51D-14 2.37D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 164 with 33 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 103.48 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">213.398 0.004 68.165 0.002 0.002 28.880</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">386.522 0.000 155.230 0.004 0.008 41.863</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">PT172.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T14:29:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="27">-14.07311 -14.07307 -10.01502 -10.01499 -9.97777 -9.97744 -0.97177 -0.80878 -0.79115 -0.68476 -0.66747 -0.62968 -0.59519 -0.50886 -0.48374 -0.43459 -0.42027 -0.38999 -0.37817 -0.33025 -0.31206 -0.28732 -0.25999 -0.25733 -0.25087 -0.24060 -0.22447</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="59">-0.12460 -0.09980 -0.09899 -0.08690 0.01897 0.02719 0.03553 0.03922 0.04302 0.04920 0.05185 0.09378 0.10093 0.14267 0.16929 0.18329 0.18556 0.23430 0.25650 0.30529 0.31776 0.31884 0.33514 0.35368 0.37037 0.38346 0.40059 0.40104 0.43594 0.48361 0.50866 0.51500 0.51591 0.53708 0.60033 0.62030 0.63373 0.70413 0.73313 0.75462 0.75720 0.75884 0.86231 0.90225 0.95013 0.99936 1.13871 1.16584 1.29151 1.31279 1.40739 12.08999 13.25225 22.25417 22.43415 22.51601 22.65487 31.41822 31.47412</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="10">1 2 3 4 5 6 7 8 9 10</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="10">I I N N C C C C H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="10">0.167562 0.167562 -0.009180 -0.009180 -0.078909 -0.078908 -0.353951 -0.353951 0.274477 0.274477</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">I I N N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">0.167562 0.167562 -0.009180 -0.009180 0.195568 0.195569 -0.353951 -0.353951</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.39432985e-07 1.89358496e+00 1.39492980e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.13397883e+02 4.03274807e-03 6.81654006e+01 1.86755744e-03 2.18110257e-03 2.88796988e+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">-6.6922 -5.8825 -0.0002 0.0002 0.0002 9.2684 49.1604 126.7225 153.3403</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <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:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="24">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="24">49.1604 126.7225 153.3403 239.1101 277.9463 340.3926 370.0406 461.0106 581.2453 708.5676 732.5371 832.8400 938.3044 946.2718 976.7580 1067.7650 1067.8576 1130.0281 1257.1306 1320.0638 1477.8753 1508.3558 3168.5209 3188.0733</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="24">13.1698 13.0277 80.9403 6.1626 6.7272 11.3526 5.4595 4.4827 9.6010 8.9976 7.1275 1.3817 8.9937 6.1423 1.3478 3.3063 10.9376 1.4580 3.4917 2.0102 4.7596 6.1567 1.0904 1.1002</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="24">0.0188 0.1233 1.1213 0.2076 0.3062 0.7750 0.4405 0.5613 1.9111 2.6616 2.2534 0.5647 4.6653 3.2405 0.7576 2.2210 7.3485 1.0969 3.2512 2.0639 6.1249 8.2528 6.4499 6.5886</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="24">0.3553 0.0529 0.0017 0.0000 1.1151 23.1525 0.0000 3.2872 6.4537 1.8553 0.0000 35.8572 2.1784 0.6114 0.0000 361.2431 0.4279 4.7497 0.9748 240.5951 2.5074 5.5598 0.0076 1.2851</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="10">53 53 7 7 6 6 6 6 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="720">0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 -0.43 0.00 0.00 -0.43 0.00 0.00 -0.33 0.00 0.00 -0.33 0.00 0.00 -0.30 0.00 0.00 -0.30 0.00 0.00 -0.33 0.00 0.00 -0.33 -0.05 0.11 0.00 0.05 0.11 0.00 -0.02 -0.35 0.00 0.02 -0.35 0.00 0.01 -0.35 0.00 -0.01 -0.35 0.00 0.00 -0.34 0.00 0.00 -0.34 0.00 0.01 -0.35 0.00 -0.01 -0.35 0.00 0.55 0.06 0.00 -0.55 0.06 0.00 0.03 -0.26 0.00 -0.03 -0.26 0.00 0.03 -0.15 0.00 -0.03 -0.15 0.00 0.16 -0.19 0.00 -0.16 -0.19 0.00 -0.05 -0.21 0.00 0.05 -0.21 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 0.28 0.00 0.00 -0.28 0.00 0.00 0.36 0.00 0.00 -0.36 0.00 0.00 0.52 0.00 0.00 -0.52 0.01 -0.04 0.00 0.01 0.04 0.00 -0.23 0.17 0.00 -0.23 -0.17 0.00 0.20 0.17 0.00 0.20 -0.17 0.00 -0.03 0.28 0.00 -0.03 -0.28 0.00 0.42 0.30 0.00 0.42 -0.30 0.00 0.10 0.01 0.00 0.10 -0.01 0.00 -0.34 -0.04 0.00 -0.34 0.04 0.00 -0.36 -0.01 0.00 -0.36 0.01 0.00 -0.29 -0.01 0.00 -0.29 0.01 0.00 -0.40 -0.03 0.00 -0.40 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.00 0.00 -0.34 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 -0.56 0.00 0.00 0.56 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.36 0.00 0.00 -0.36 0.00 0.00 0.59 0.00 0.00 0.59 0.00 0.01 0.00 0.00 -0.01 0.00 0.27 0.32 0.00 0.27 -0.32 0.00 -0.33 0.23 0.00 -0.33 -0.23 0.00 0.01 0.13 0.00 0.01 -0.13 0.00 -0.22 0.31 0.00 -0.22 -0.31 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.07 -0.30 0.00 0.07 -0.30 0.00 0.00 0.36 0.00 0.00 0.36 0.00 0.35 0.00 0.00 -0.35 0.00 0.00 -0.37 0.14 0.00 0.37 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.00 0.00 -0.28 0.00 0.00 0.23 0.00 0.00 -0.23 0.00 0.00 -0.37 0.00 0.00 0.37 0.00 0.00 0.49 0.00 0.00 -0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.69 0.00 0.00 -0.69 -0.01 0.00 0.00 0.01 0.00 0.00 0.41 0.16 0.00 -0.41 0.16 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.34 -0.07 0.00 -0.34 -0.07 0.00 -0.29 -0.30 0.00 0.29 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.32 0.00 -0.01 -0.32 0.00 0.09 -0.29 0.00 0.09 0.29 0.00 -0.10 -0.06 0.00 -0.10 0.06 0.00 -0.21 -0.49 0.00 -0.21 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.70 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 0.00 0.12 0.02 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.29 -0.02 0.00 -0.28 0.03 0.00 0.55 0.32 0.00 0.55 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 -0.27 0.00 -0.40 -0.27 0.00 -0.23 0.13 0.00 0.22 0.13 0.00 -0.29 0.14 0.00 0.32 0.14 0.00 -0.05 0.28 0.00 -0.01 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 -0.04 0.00 0.08 -0.05 0.00 -0.08 -0.05 0.00 0.06 0.08 0.00 -0.06 0.08 0.00 0.63 0.28 0.00 -0.63 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.07 0.00 -0.04 0.07 0.00 0.00 0.15 0.00 0.00 0.15 0.00 -0.05 -0.28 0.00 0.05 -0.28 0.00 0.44 0.45 0.00 -0.44 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.07 0.00 0.07 0.07 0.00 0.06 0.01 0.00 0.06 -0.01 0.00 -0.09 0.16 0.00 -0.09 -0.16 0.00 -0.57 -0.37 0.00 -0.57 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 0.00 -0.03 -0.06 0.00 0.14 0.26 0.00 0.14 -0.26 0.00 -0.07 -0.26 0.00 -0.07 0.26 0.00 -0.56 -0.13 0.00 -0.56 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.04 0.00 -0.10 -0.04 0.00 0.44 0.10 0.00 -0.44 0.10 0.00 -0.14 -0.01 0.00 0.14 -0.01 0.00 -0.32 -0.40 0.00 0.32 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.37 0.60 0.00 -0.37 -0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.00 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.37 -0.60 0.00 -0.37 -0.60 0.00</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="10">53 53 7 7 6 6 6 6 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="10">126.90040 126.90040 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">331.82260</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.0 -1.0E-5 0.0 1.0 -7.0E-5 1.0E-5 7.0E-5 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.27283 0.00767 0.00746</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">5.68496 0.15974 0.15537</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">137091.6</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="24">70.73 182.33 220.62 344.03 399.90 489.75 532.41 663.29 836.28 1019.47 1053.96 1198.27 1350.01 1361.47 1405.34 1536.27 1536.41 1625.86 1808.73 1899.27 2126.33 2170.18 4558.79 4586.92</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.052215</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.059818</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.060762</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.016039</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-285.513716</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-285.506113</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-285.505169</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-285.549892</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">37.536</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">25.605</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">94.127</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="3.490124"
                        y3="-0.10832"
                        z3="0.000108">
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000009559 0.000212351 0.000000429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000835720 0.000500487 0.000001129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000835651 0.000500599 0.000001475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000544232 0.000592267 0.000000151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000543975 0.000593530 0.000000856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000251785 -0.001298454 -0.000001573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000251905 -0.001298929 -0.000003388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000049572 -0.000006772 0.000000307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000049170 -0.000007444 0.000000552</array>
                     </property>
                  </atom>
                  <atom elementType="I"
                        id="a2"
                        x3="-3.490188"
                        y3="-0.10868"
                        z3="0.000028"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.696771"
                        y3="-1.191101"
                        z3="0.000098"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.696723"
                        y3="-1.191173"
                        z3="0.000088"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.701873"
                        y3="1.266289"
                        z3="-0.000071"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.702079"
                        y3="1.266216"
                        z3="-0.000085"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.346573"
                        y3="0.001151"
                        z3="0.000046"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.346648"
                        y3="0.001012"
                        z3="0.000028"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.272276"
                        y3="2.198068"
                        z3="-0.000155"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.272579"
                        y3="2.197937"
                        z3="-0.000184"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">329.86514</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H2I2N2/c5-3-1-2-4(6)8-7-3/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.2,8.2/rA:10IIN2N2C3C3C3C3HH/rB:;;s3;;s5;s1s3s5;s2s4s6;s5;s6;/rC:;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
