<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191972</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="-3.58409"
                        y3="2.95305"
                        z3="0.13875"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.43962"
                        y3="-0.39008"
                        z3="-0.17471"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.8405"
                        y3="1.30738"
                        z3="-0.02536"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.01799"
                        y3="-2.83382"
                        z3="-0.1742"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.61008"
                        y3="0.38644"
                        z3="-0.01132"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.80386"
                        y3="-0.52571"
                        z3="-0.0989"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.61222"
                        y3="-1.01924"
                        z3="-0.03787"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.26963"
                        y3="-1.47704"
                        z3="-0.08755"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.45091"
                        y3="0.85602"
                        z3="-0.06886"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.85744"
                        y3="0.41011"
                        z3="-0.01103"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.18571"
                        y3="-0.8896"
                        z3="-0.13961"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.74088"
                        y3="-1.9045"
                        z3="-0.02423"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.49784"
                        y3="1.85661"
                        z3="-0.08006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.14803"
                        y3="0.09498"
                        z3="-0.14579"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.21517"
                        y3="0.87754"
                        z3="0.03968"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.27728"
                        y3="-0.01091"
                        z3="0.03115"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.81046"
                        y3="1.49077"
                        z3="-0.11661"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.0182"
                        y3="-1.44046"
                        z3="0.01128"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.54033"
                        y3="0.56985"
                        z3="-0.24416"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.76716"
                        y3="-0.32042"
                        z3="-0.29439"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.48582"
                        y3="-1.93326"
                        z3="-0.17231"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.5599"
                        y3="-2.98189"
                        z3="-0.04606"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.1866"
                        y3="2.90493"
                        z3="-0.0580"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.59652"
                        y3="2.24159"
                        z3="-0.12303"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.86463"
                        y3="-2.12217"
                        z3="0.00997"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.96774"
                        y3="-3.14959"
                        z3="-0.05111"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.69637"
                        y3="-3.51501"
                        z3="0.01766"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.41868"
                        y3="1.17954"
                        z3="-1.15569"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.50984"
                        y3="1.20276"
                        z3="0.65911"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.83981"
                        y3="1.36478"
                        z3="0.13293"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.33187"
                        y3="-0.27244"
                        z3="0.22082"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.68826"
                        y3="0.27035"
                        z3="-0.34643"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.82502"
                        y3="-0.96808"
                        z3="0.59168"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.73849"
                        y3="-0.9878"
                        z3="-1.16727"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <formula concise="C 15 H 14 I 1 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.0844699999998</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/C15H14IN3O/c1-2-20-8-3-6-12-10(7-8)14(18)9-4-5-11(17)13(16)15(9)19-12/h3-7H,2,17-18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,12,18,13,11,14,7,6,16,9,15,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:34ION2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s3s6;s3s7;s6;s7;s9;s2s11;s1s10;s5s15;s13s14;s12s16;s2;s19;s11;s12;s13;s17;s18;s4;s4;s19;s19;s5;s5;s20;s20;s20;/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-23245.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=000191972.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000191972</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">127 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">126.9004000 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">5 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 10 11 11 12 12 13 13 14 15 16 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">15 14 19 9 10 8 26 27 16 30 31 8 9 11 8 10 12 13 15 14 21 18 22 17 23 17 16 18 24 25 20 28 29 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">2.1104 1.38 1.4621 1.3687 1.3563 1.3896 1.0084 1.0056 1.3914 1.0152 1.0045 1.4344 1.4264 1.4295 1.4194 1.4505 1.4345 1.4482 1.4368 1.3768 1.0864 1.3595 1.0927 1.3631 1.0938 1.4363 1.3847 1.453 1.087 1.0868 1.5166 1.1034 1.1034 1.0955 1.0991 1.0991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">14 9 8 8 26 16 16 30 8 8 9 8 8 10 4 4 6 3 3 6 3 3 7 6 6 14 7 7 18 9 9 17 2 2 11 1 1 10 5 5 15 13 13 14 12 12 16 2 2 2 20 20 28 19 19 19 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">19 10 26 27 27 30 31 31 9 11 11 10 12 12 6 7 7 6 13 13 7 15 15 14 21 21 18 22 22 17 23 23 11 17 17 10 16 16 15 18 18 14 24 24 16 25 25 20 28 29 28 29 29 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">118.348 119.316 119.5418 120.1637 115.7006 119.183 119.599 115.8905 117.1999 123.6984 119.1017 118.5807 123.0612 118.356 119.4817 120.8555 119.6216 123.6129 117.0316 119.3552 121.667 119.5827 118.7493 119.5869 120.8241 119.5878 121.9287 118.5531 119.518 120.7236 117.1505 122.1259 113.7615 124.1923 122.0453 119.1295 119.8155 121.0542 123.4814 116.8305 119.6415 119.1871 120.7381 120.0748 120.2472 121.1729 118.5732 103.0113 108.6037 108.4755 112.7176 112.717 110.874 111.4166 111.2109 111.1993 108.1684 108.1577 106.4885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">19 19 14 14 14 10 10 9 9 26 26 27 27 30 30 31 31 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 3 3 6 6 3 3 7 7 6 6 21 21 7 7 22 22 9 9 23 23 2 2 11 11 1 1 10 10 5 5 15 15 2 2 2 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">14 14 19 19 19 9 9 10 10 8 8 8 8 16 16 16 16 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">11 17 20 28 29 6 13 7 15 6 7 6 7 15 18 15 18 4 7 4 7 3 13 3 13 14 21 14 21 4 6 4 6 3 15 3 15 18 22 18 22 17 23 17 23 1 16 1 16 2 17 2 17 16 25 16 25 14 24 14 24 13 24 13 24 5 18 5 18 12 25 12 25 32 33 34 32 33 34 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">177.3062 -3.0377 -178.5756 -58.8398 61.7479 -0.0899 -179.8968 0.1297 179.767 12.6834 -169.6617 167.6291 -14.716 -11.0963 171.4016 -164.2794 18.2185 177.225 -0.4591 -2.7062 179.6096 0.2544 -179.943 -179.811 -0.0085 -179.9122 0.4922 0.1578 -179.4378 -177.1479 0.5037 2.3118 179.9634 -0.341 -179.9812 -179.8264 0.5334 -179.3856 0.4383 0.0752 179.8991 179.7054 -0.2926 -0.11 179.892 -1.5017 178.8217 178.1462 -1.5304 179.4683 -0.1961 -0.9311 179.4045 0.2563 179.3041 -179.566 -0.5181 0.0775 -179.8778 -179.9245 0.1201 -179.5511 0.4046 0.0776 -179.9667 4.7631 -177.8016 -175.5626 1.8728 176.3672 -2.7052 -1.2358 179.6918 -179.8243 -59.0606 59.4336 63.3223 -175.9141 -57.4198 -63.1226 57.6411 176.1354</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">187</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 10878 NPrTT= 55393 LenC2= 9398 LenP2D= 30528.</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= 229 RedAO= T EigKep= 2.93D-04 NBF= 229</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229</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 8 out of a maximum of 187</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="96">0.00476 0.00549 0.00787 0.00984 0.01589 0.01616 0.01670 0.01695 0.01718 0.01748 0.01782 0.01793 0.01815 0.01822 0.01863 0.01887 0.01900 0.01934 0.01986 0.02009 0.02023 0.02033 0.02043 0.02086 0.02137 0.02256 0.02267 0.05495 0.05750 0.05766 0.05921 0.11044 0.13513 0.13659 0.15452 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16027 0.16085 0.16144 0.16444 0.22335 0.22421 0.22555 0.23473 0.24348 0.24669 0.24881 0.24976 0.25000 0.25000 0.25058 0.25134 0.26670 0.27718 0.30911 0.31876 0.33313 0.33323 0.33781 0.33948 0.34253 0.34388 0.34520 0.34802 0.35196 0.35346 0.35462 0.37098 0.37409 0.38215 0.38314 0.38900 0.39499 0.40410 0.40510 0.41575 0.42207 0.45196 0.46299 0.46619 0.46858 0.47258 0.48136 0.48341 0.49300 0.50009 0.51436 0.52071 0.52265 0.53185</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.89131673D-08.</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">0.00180777 0.00000161 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000182 0.00000169 0.00000169</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="177">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="177">4.06405 2.65893 2.78930 2.59542 2.57664 2.61657 1.91773 1.91691 2.62187 1.92608 1.91900 2.72424 2.74505 2.70183 2.70831 2.76963 2.71240 2.71268 2.72316 2.64245 2.07092 2.61648 2.07246 2.63124 2.06763 2.71431 2.65954 2.73573 2.06725 2.07195 2.88479 2.09660 2.09660 2.08857 2.08505 2.08507 2.06167 2.05990 2.10915 2.12047 2.05356 2.09258 2.10728 2.08332 2.04772 2.15356 2.08191 2.06901 2.14443 2.06974 2.09321 2.11317 2.07681 2.16924 2.05285 2.06109 2.14369 2.08378 2.05571 2.11074 2.13887 2.03357 2.12492 2.10809 2.05018 2.12692 2.03739 2.11888 2.02361 2.16140 2.09818 2.05637 2.08393 2.14289 2.15330 2.07091 2.05897 2.08753 2.08846 2.10719 2.11414 2.10238 2.06667 1.86215 1.91255 1.91280 1.93982 1.93982 1.89646 1.92173 1.93113 1.93103 1.89399 1.89408 1.89091 3.13582 -0.00596 -3.13804 -1.03629 1.04325 -0.00078 3.14151 -0.00106 3.14074 -0.00099 3.14062 3.13883 -0.00275 0.00175 -3.13979 3.13910 -0.00243 3.14147 -0.00013 0.00026 -3.14135 0.00138 -3.14091 -3.14057 0.00032 3.14091 -0.00039 -0.00029 3.14159 3.14005 -0.00152 -0.00136 3.14025 0.00223 -3.13957 -3.13954 0.00185 3.14011 -0.00244 -0.00130 3.13934 3.14064 -0.00052 -0.00030 -3.14146 -0.00104 3.14030 3.14075 -0.00109 -3.14155 0.00023 -0.00024 3.14154 -0.00010 3.14120 -3.14077 0.00053 0.00023 -3.14103 3.14137 0.00011 -3.14158 -0.00033 -0.00019 3.14106 -0.00047 3.14106 3.14137 -0.00028 -3.14074 0.00114 0.00090 -3.14040 3.14094 -1.04860 1.04724 1.05677 -3.13276 -1.03692 -1.05779 1.03587 3.13171</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="177">0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00001 -0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="177">0.00000 -0.00005 0.00010 0.00007 0.00004 -0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00003 0.00001 0.00009 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00004 -0.00005 -0.00001 0.00003 0.00002 0.00003 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00007 -0.00005 -0.00002 -0.00001 0.00001 -0.00004 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00006 -0.00005 0.00000 0.00004 -0.00002 -0.00002 -0.00006 0.00004 0.00002 0.00001 -0.00009 0.00008 0.00013 -0.00007 -0.00005 0.00005 -0.00001 -0.00004 -0.00009 0.00005 0.00004 0.00002 0.00009 -0.00011 0.00003 0.00006 -0.00009 0.00004 -0.00006 0.00000 0.00002 0.00003 -0.00004 -0.00008 -0.00003 -0.00004 0.00005 0.00003 0.00009 0.00058 0.00063 -0.00012 -0.00010 -0.00018 0.00041 0.00029 -0.00031 -0.00006 0.00115 0.00091 -0.00025 -0.00049 -0.00100 -0.00106 0.00051 0.00045 -0.00093 -0.00070 -0.00088 -0.00065 0.00010 0.00021 0.00005 0.00016 -0.00012 -0.00040 -0.00007 -0.00035 0.00103 0.00079 0.00104 0.00080 -0.00029 -0.00053 -0.00030 -0.00054 0.00032 0.00071 0.00034 0.00072 -0.00001 0.00002 -0.00011 -0.00009 -0.00010 0.00006 0.00013 0.00029 -0.00004 -0.00008 0.00022 0.00019 0.00015 0.00022 -0.00023 -0.00016 -0.00003 -0.00006 -0.00006 -0.00009 0.00008 0.00012 0.00013 0.00016 0.00028 0.00034 0.00013 0.00018 -0.00035 -0.00042 -0.00040 -0.00047 -0.00010 -0.00012 -0.00006 -0.00006 -0.00008 -0.00002 -0.00005 -0.00007 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="177">0.00005 0.00003 -0.00007 0.00000 0.00002 -0.00006 -0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00007 -0.00009 0.00002 -0.00004 -0.00011 -0.00008 -0.00009 0.00002 0.00003 0.00004 0.00001 0.00001 0.00002 -0.00001 0.00016 -0.00006 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00007 -0.00001 -0.00002 0.00003 -0.00009 -0.00002 0.00010 0.00003 0.00000 -0.00002 0.00002 -0.00007 0.00005 0.00012 -0.00006 -0.00006 0.00002 -0.00002 0.00000 0.00007 0.00000 -0.00007 0.00004 0.00009 -0.00013 0.00001 0.00011 -0.00011 0.00002 0.00007 -0.00009 -0.00019 0.00021 -0.00002 -0.00015 0.00004 0.00011 0.00011 0.00003 -0.00013 -0.00002 -0.00013 0.00015 0.00004 -0.00009 0.00005 -0.00010 0.00012 -0.00008 -0.00003 0.00007 0.00002 -0.00020 0.00007 0.00005 0.00000 0.00000 0.00009 0.00069 0.00074 -0.00142 -0.00145 -0.00140 0.00031 0.00017 0.00013 -0.00047 0.00032 0.00035 0.00140 0.00143 -0.00012 -0.00011 -0.00029 -0.00028 -0.00055 -0.00058 -0.00056 -0.00059 -0.00008 0.00006 -0.00007 0.00007 -0.00009 -0.00021 -0.00010 -0.00022 0.00095 0.00098 0.00092 0.00095 -0.00078 -0.00019 -0.00075 -0.00016 0.00021 0.00080 0.00018 0.00077 0.00011 0.00017 -0.00003 0.00004 0.00054 0.00057 -0.00002 0.00000 0.00013 0.00008 0.00024 0.00019 -0.00003 0.00032 -0.00060 -0.00025 0.00001 0.00008 -0.00006 0.00002 -0.00009 -0.00016 -0.00003 -0.00011 0.00018 0.00017 0.00016 0.00015 -0.00015 -0.00049 -0.00014 -0.00048 -0.00002 -0.00011 0.00008 -0.00008 -0.00017 0.00002 -0.00014 -0.00022 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="177">0.00004 -0.00002 0.00003 0.00007 0.00006 -0.00011 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 0.00003 0.00008 -0.00010 0.00006 -0.00006 -0.00008 -0.00007 0.00000 0.00002 0.00006 0.00005 -0.00001 -0.00001 0.00002 0.00003 0.00011 -0.00007 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00008 -0.00013 -0.00002 -0.00002 0.00004 -0.00011 -0.00003 0.00015 0.00003 -0.00001 -0.00003 0.00000 -0.00009 0.00009 0.00009 -0.00004 -0.00005 0.00003 -0.00001 -0.00002 0.00012 -0.00005 -0.00007 0.00008 0.00007 -0.00015 -0.00005 0.00015 -0.00010 0.00003 -0.00003 -0.00001 -0.00006 0.00013 -0.00007 -0.00010 0.00004 0.00006 0.00001 0.00008 -0.00009 0.00001 -0.00004 0.00004 0.00007 -0.00003 -0.00004 -0.00006 0.00006 -0.00007 -0.00002 0.00010 -0.00001 -0.00028 0.00004 0.00001 0.00005 0.00003 0.00017 0.00127 0.00136 -0.00154 -0.00156 -0.00158 0.00072 0.00046 -0.00018 -0.00053 0.00148 0.00127 0.00116 0.00095 -0.00112 -0.00116 0.00021 0.00017 -0.00148 -0.00128 -0.00144 -0.00124 0.00002 0.00027 -0.00002 0.00023 -0.00021 -0.00061 -0.00017 -0.00057 0.00198 0.00177 0.00196 0.00175 -0.00107 -0.00072 -0.00105 -0.00070 0.00053 0.00151 0.00051 0.00149 0.00010 0.00019 -0.00014 -0.00005 0.00044 0.00062 0.00011 0.00029 0.00009 0.00001 0.00047 0.00038 0.00012 0.00054 -0.00083 -0.00041 -0.00002 0.00002 -0.00012 -0.00007 0.00000 -0.00005 0.00009 0.00005 0.00047 0.00051 0.00029 0.00033 -0.00050 -0.00091 -0.00054 -0.00095 -0.00012 -0.00022 0.00002 -0.00015 -0.00025 -0.00001 -0.00019 -0.00029 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="177">4.06409 2.65891 2.78933 2.59549 2.57670 2.61646 1.91772 1.91690 2.62183 1.92607 1.91898 2.72428 2.74513 2.70173 2.70837 2.76957 2.71232 2.71261 2.72317 2.64248 2.07098 2.61653 2.07246 2.63123 2.06765 2.71434 2.65964 2.73567 2.06725 2.07198 2.88480 2.09661 2.09661 2.08858 2.08503 2.08505 2.06159 2.05977 2.10913 2.12045 2.05360 2.09247 2.10725 2.08347 2.04775 2.15356 2.08188 2.06901 2.14434 2.06983 2.09330 2.11313 2.07675 2.16927 2.05284 2.06108 2.14381 2.08373 2.05564 2.11082 2.13894 2.03342 2.12486 2.10824 2.05008 2.12695 2.03736 2.11887 2.02355 2.16153 2.09810 2.05627 2.08396 2.14295 2.15331 2.07100 2.05888 2.08754 2.08842 2.10723 2.11421 2.10235 2.06662 1.86209 1.91261 1.91272 1.93980 1.93991 1.89645 1.92145 1.93117 1.93104 1.89404 1.89410 1.89108 3.13710 -0.00460 -3.13958 -1.03785 1.04167 -0.00007 -3.14122 -0.00124 3.14021 0.00049 -3.14129 3.13999 -0.00180 0.00063 -3.14095 3.13931 -0.00227 3.13999 -0.00141 -0.00118 3.14060 0.00140 -3.14064 -3.14059 0.00056 3.14070 -0.00099 -0.00046 3.14102 -3.14116 0.00025 0.00060 -3.14119 0.00116 -3.14029 -3.14058 0.00115 3.14065 -0.00092 -0.00079 3.14083 3.14074 -0.00033 -0.00044 -3.14151 -0.00060 3.14092 3.14086 -0.00080 -3.14146 0.00023 0.00023 -3.14126 0.00002 -3.14145 3.14159 0.00012 0.00021 -3.14100 3.14125 0.00004 -3.14159 -0.00037 -0.00010 3.14111 -0.00001 3.14157 -3.14153 0.00005 -3.14125 0.00023 0.00036 -3.14135 3.14081 -1.04882 1.04726 1.05662 -3.13302 -1.03693 -1.05798 1.03557 3.13166</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">0.000055 0.000015 0.009142 0.001808</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.589329e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 10 11 11 12 12 13 13 14 15 16 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">15 14 19 9 10 8 26 27 16 30 31 8 9 11 8 10 12 13 15 14 21 18 22 17 23 17 16 18 24 25 20 28 29 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">2.1506 1.407 1.476 1.3734 1.3635 1.3846 1.0148 1.0144 1.3874 1.0192 1.0155 1.4416 1.4526 1.4297 1.4332 1.4656 1.4353 1.4355 1.441 1.3983 1.0959 1.3846 1.0967 1.3924 1.0941 1.4364 1.4074 1.4477 1.0939 1.0964 1.5266 1.1095 1.1095 1.1052 1.1034 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">14 9 8 8 26 16 16 30 8 8 9 8 8 10 4 4 6 3 3 6 3 3 7 6 6 14 7 7 18 9 9 17 2 2 11 1 1 10 5 5 15 13 13 14 12 12 16 2 2 2 20 20 28 19 19 19 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">19 10 26 27 27 30 31 31 9 11 11 10 12 12 6 7 7 6 13 13 7 15 15 14 21 21 18 22 22 17 23 23 11 17 17 10 16 16 15 18 18 14 24 24 16 25 25 20 28 29 28 29 29 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">118.1251 118.0235 120.8457 121.494 117.6603 119.8958 120.7383 119.3654 117.3255 123.39 119.2845 118.5458 122.8667 118.5875 119.9319 121.0758 118.9923 124.2884 117.6196 118.092 122.8244 119.392 117.7835 120.9367 122.5483 116.515 121.7488 120.7846 117.4666 121.8633 116.7337 121.403 115.9445 123.8388 120.2167 117.8213 119.4004 122.7783 123.3751 118.6546 117.9703 119.6069 119.66 120.7331 121.1314 120.4574 118.4112 106.6932 109.581 109.5951 111.1434 111.1433 108.6592 110.1071 110.6455 110.6397 108.5176 108.5225 108.341</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">19 19 14 14 14 10 10 9 9 26 26 27 27 30 30 31 31 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 3 3 6 6 3 3 7 7 6 6 21 21 7 7 22 22 9 9 23 23 2 2 11 11 1 1 10 10 5 5 15 15 2 2 2 28 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">14 14 19 19 19 9 9 10 10 8 8 8 8 16 16 16 16 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">11 17 20 28 29 6 13 7 15 6 7 6 7 15 18 15 18 4 7 4 7 3 13 3 13 14 21 14 21 4 6 4 6 3 15 3 15 18 22 18 22 17 23 17 23 1 16 1 16 2 17 2 17 16 25 16 25 14 24 14 24 13 24 13 24 5 18 5 18 12 25 12 25 32 33 34 32 33 34 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">179.6695 -0.3416 -179.7967 -59.375 59.7738 -0.0449 -180.005 -0.0608 179.9513 -0.0565 -180.0555 179.8417 -0.1574 0.1002 -179.8964 179.8571 -0.1395 179.9932 -0.0077 0.0149 180.0139 0.0792 -179.9608 -179.9415 0.0185 179.9611 -0.0222 -0.0168 179.9998 -180.0882 -0.0873 -0.0779 -180.077 0.1276 -179.8843 -179.8823 0.1058 179.9152 -0.1395 -0.0745 179.8708 179.9455 -0.0296 -0.0172 -179.9923 -0.0595 179.9261 179.9519 -0.0624 -179.9978 0.0129 -0.0135 -180.0028 -0.0058 -180.0226 180.0473 0.0304 0.0134 -179.9675 179.9873 0.0064 -179.9994 -0.0187 -0.011 179.9697 -0.0271 179.9695 -180.0125 -0.0159 -179.9514 0.0651 0.0518 -179.9317 179.9624 -60.0802 60.0026 60.5484 -179.4942 -59.4114 -60.6066 59.3507</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.58409"
                                 y3="2.953046"
                                 z3="0.138747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.439616"
                                 y3="-0.390077"
                                 z3="-0.174706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.840498"
                                 y3="1.307378"
                                 z3="-0.025356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.017994"
                                 y3="-2.833816"
                                 z3="-0.174204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.610076"
                                 y3="0.386441"
                                 z3="-0.011319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.803856"
                                 y3="-0.52571"
                                 z3="-0.098901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.612223"
                                 y3="-1.019239"
                                 z3="-0.037873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.26963"
                                 y3="-1.477035"
                                 z3="-0.087547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.450905"
                                 y3="0.856016"
                                 z3="-0.068857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.857435"
                                 y3="0.410108"
                                 z3="-0.011031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.185707"
                                 y3="-0.889598"
                                 z3="-0.139609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.740881"
                                 y3="-1.904498"
                                 z3="-0.024229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.497842"
                                 y3="1.856608"
                                 z3="-0.080056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.148025"
                                 y3="0.094978"
                                 z3="-0.145787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.215174"
                                 y3="0.877535"
                                 z3="0.039676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.277282"
                                 y3="-0.010907"
                                 z3="0.031151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.810455"
                                 y3="1.490771"
                                 z3="-0.116607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.018195"
                                 y3="-1.440464"
                                 z3="0.011281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.540331"
                                 y3="0.569854"
                                 z3="-0.244162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.767155"
                                 y3="-0.320423"
                                 z3="-0.294389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.485824"
                                 y3="-1.933259"
                                 z3="-0.172314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.559899"
                                 y3="-2.981885"
                                 z3="-0.046061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.186599"
                                 y3="2.904933"
                                 z3="-0.057998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.596521"
                                 y3="2.241585"
                                 z3="-0.123029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.864628"
                                 y3="-2.122173"
                                 z3="0.009972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.967739"
                                 y3="-3.149585"
                                 z3="-0.051106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.696367"
                                 y3="-3.515008"
                                 z3="0.017662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.41868"
                                 y3="1.179542"
                                 z3="-1.155692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.50984"
                                 y3="1.202757"
                                 z3="0.65911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.839807"
                                 y3="1.36478"
                                 z3="0.132929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.331869"
                                 y3="-0.272435"
                                 z3="0.22082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.688258"
                                 y3="0.270351"
                                 z3="-0.346432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.825022"
                                 y3="-0.968079"
                                 z3="0.591684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.738485"
                                 y3="-0.987795"
                                 z3="-1.167267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 I 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.0844699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14IN3O/c1-2-20-8-3-6-12-10(7-8)14(18)9-4-5-11(17)13(16)15(9)19-12/h3-7H,2,17-18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,12,18,13,11,14,7,6,16,9,15,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:34ION2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s3s6;s3s7;s6;s7;s9;s2s11;s1s10;s5s15;s13s14;s12s16;s2;s19;s11;s12;s13;s17;s18;s4;s4;s19;s19;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 8.697964 0.000000 3.203506 5.548267 0.000000 6.823542 5.051990 4.231862 0.000000 3.273316 10.080971 4.857695 6.486275 0.000000 5.604667 3.639079 2.463640 2.439386 6.479060 0.000000 4.438299 6.085994 2.451298 2.443130 4.237861 2.466725 0.000000 5.537370 4.833847 2.843011 1.389637 5.656741 1.434406 1.419366 0.000000 4.552122 4.180164 1.368701 3.716634 6.079416 1.426409 2.788196 2.441853 0.000000 3.077386 6.349798 1.356267 3.750587 3.752716 2.822401 1.450477 2.467446 2.351725 0.000000 6.937864 2.308865 3.741347 2.912071 7.900567 1.429540 3.801504 2.525168 2.462054 4.248855 0.000000 4.932879 7.340004 3.731971 2.915050 3.671627 3.804181 1.434482 2.508748 4.220181 2.477509 5.031362 0.000000 5.203468 3.702781 2.402599 4.919237 7.258692 2.481413 4.236128 3.773220 1.448236 3.654451 2.831670 5.667081 0.000000 7.319213 1.379972 4.170460 4.286693 8.763981 2.425403 4.890101 3.762311 2.803489 5.017180 1.376766 6.220281 2.414698 0.000000 2.110370 7.761998 2.414142 4.926789 2.445267 4.259214 2.484596 3.773117 3.667748 1.436842 5.685457 2.822897 4.815126 6.413821 0.000000 3.045835 8.727569 3.681379 5.143966 1.391413 5.108806 2.850270 4.269063 4.808046 2.456561 6.524683 2.439115 6.070588 7.428170 1.384729 0.000000 6.564576 2.489002 3.656695 5.148127 8.493290 2.844811 5.085905 4.277340 2.443905 4.792512 2.461096 6.507973 1.363131 1.436330 6.058769 7.246577 0.000000 4.416744 8.524815 4.201159 4.273951 2.423258 4.909286 2.443061 3.750046 5.025246 2.844995 6.230138 1.359456 6.426950 7.330550 2.453318 1.452981 7.432291 0.000000 9.438288 1.462144 6.427036 6.487378 11.154346 4.863698 7.329857 6.161974 5.100478 7.403162 3.659841 8.645765 4.245513 2.440966 8.765506 9.838628 2.883848 9.770980 0.000000 10.865150 2.331655 7.784504 7.202969 12.400630 5.970033 8.412379 7.134205 6.428833 8.660111 4.619262 9.642874 5.705354 3.645921 10.059503 11.053568 4.355170 10.847659 1.516645 0.000000 7.798499 2.489723 4.646261 2.627012 8.423213 2.194448 4.200892 2.794253 3.454223 4.937740 1.086447 5.228881 3.917616 2.133766 6.359786 7.033949 3.439836 6.525245 3.949778 4.576673 0.000000 6.025490 7.465067 4.621098 2.585320 4.544272 4.165385 2.179481 2.740735 4.878006 3.464145 5.187214 1.092700 6.314858 6.485170 3.915592 3.432503 6.989301 2.122709 8.846910 9.702525 5.155083 0.000000 4.774987 4.631720 2.581157 5.857677 7.248432 3.452170 4.820056 4.617696 2.177022 3.936051 3.924709 6.209418 1.093775 3.427936 4.847214 6.193873 2.154112 6.780646 4.943909 6.449915 5.010904 6.977895 0.000000 7.220518 2.763897 4.535352 6.210328 9.392309 3.931600 6.145831 5.364375 3.437679 5.754345 3.434382 7.573799 2.134129 2.193077 6.948834 8.191109 1.087043 8.459280 2.566662 4.079972 4.320347 8.074161 2.500397 0.000000 5.235858 9.465898 5.287409 4.937647 2.617115 5.890013 3.434660 4.641090 6.093498 3.931424 7.158829 2.135147 7.504654 8.315205 3.423424 2.191545 8.483884 1.086820 10.750570 11.774435 7.355138 2.460492 7.867259 9.521088 0.000000 7.615596 4.436676 4.809876 1.008404 7.468113 2.629422 3.345856 2.080825 4.038845 4.544736 2.568817 3.912138 5.034264 3.910217 5.807125 6.112963 4.993275 5.271103 5.897465 6.457288 1.949031 3.531625 6.058476 5.998365 5.922483 0.000000 7.084443 6.015025 4.824731 1.005558 6.274287 3.346664 2.659086 2.084828 4.519908 4.093341 3.901777 2.602986 5.803306 5.276179 5.063527 5.010175 6.113399 3.916416 7.459963 8.124464 3.558702 1.939338 6.690809 7.182412 4.394821 1.705143 0.000000 9.266648 2.093945 6.361707 6.799836 11.116297 5.032027 7.451024 6.368297 5.095554 7.405682 3.970627 8.796019 4.121696 2.711468 8.721442 9.840602 2.824783 9.863106 1.103361 2.193199 4.388417 9.066779 4.700257 2.348317 10.863080 6.306530 7.798036 0.000000 9.275443 2.092307 6.387976 6.866492 11.169977 5.070351 7.493119 6.414129 5.122791 7.440035 4.008212 8.842872 4.131588 2.730056 8.753019 9.882058 2.823361 9.909074 1.103357 2.193189 4.435148 9.117521 4.701283 2.313373 10.913575 6.330716 7.822133 1.817238 0.000000 2.758783 10.432675 5.002144 7.213624 1.015249 6.911292 4.856458 6.257107 6.314477 4.097732 8.340586 4.507352 7.357197 9.081366 2.671105 2.084312 8.654778 3.347008 11.414099 12.726272 8.960266 5.448241 7.195756 9.480432 3.622835 8.170437 7.090881 11.333507 11.362993 0.000000 4.238013 10.779386 5.719403 6.858387 1.004486 7.147373 4.785363 6.188448 6.882103 4.532127 8.547508 3.952072 8.119589 9.494092 3.327015 2.079831 9.316912 2.600247 11.911121 13.109240 8.981347 4.651892 8.167054 10.247510 2.370397 7.850873 6.504955 11.919665 11.941288 1.711819 0.000000 11.597331 3.319538 8.597569 8.276380 13.303062 6.934694 9.394530 8.151586 7.266315 9.552606 5.627284 10.658364 6.395969 4.548047 10.927149 11.974799 5.033409 11.836211 2.171118 1.095515 5.652569 10.756021 7.021096 4.547305 12.783823 7.546427 9.206706 2.575367 2.574102 13.580725 14.042092 0.000000 11.132385 2.571304 8.019890 7.099520 12.523178 6.076762 8.460855 7.145242 6.662808 8.811795 4.697254 9.631341 6.067037 3.897982 10.223333 11.157577 4.760711 10.869010 2.171246 1.099060 4.510422 9.619713 6.871253 4.608251 11.760877 6.283304 7.961636 3.105382 2.539051 12.886061 13.180487 1.777343 0.000000 11.126161 2.574343 8.000798 7.039813 12.478449 6.047706 8.426793 7.107660 6.643779 8.785264 4.668352 9.591937 6.061105 3.886801 10.198603 11.123742 4.761995 10.830515 2.171167 1.099147 4.468664 9.575669 6.870753 4.625069 11.717719 6.262640 7.941529 2.537591 3.105437 12.862292 13.163308 1.777293 1.761189 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5012723 0.1122895 0.0918592</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-9.95827 -9.95643 -9.95516 -9.93535 -9.92700 -9.92525 -9.91300 -9.91123 -9.91081 -9.91067 -9.90589 -9.89897 -9.89778 -9.89050 -0.97495 -0.86866 -0.85171 -0.84212 -0.77660 -0.75605 -0.71414 -0.70736 -0.69279 -0.67435 -0.65166 -0.62200 -0.59504 -0.58702 -0.56051 -0.54453 -0.53737 -0.51246 -0.50952 -0.48268 -0.47291 -0.46872 -0.44542 -0.43556 -0.43006 -0.41148 -0.40838 -0.39061 -0.38176 -0.37922 -0.37356 -0.36811 -0.35234 -0.35131 -0.34474 -0.33643 -0.33349 -0.31579 -0.31427 -0.30810 -0.30353 -0.27904 -0.27340 -0.25865 -0.23325 -0.22553 -0.22344 -0.19931 -0.18451 -0.18008 -0.15585</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.9236 -5.1630 -1.5554</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">67.9347 -165.6070 21.3834 44.6150 -26.1755 28.0201 60.3993 -39.8466 12.8195 -2.8206</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7665.3113 -2015.4023 -194.0919 680.4833 -71.2290 450.6913 -44.1113 141.4714 -36.5879 -1867.3522 -1734.6569 -454.2823 -7.7615 39.3886 151.2094</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>
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                                 id="a1"
                                 x3="-3.58087"
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                                 z3="0.078277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.490546"
                                 y3="-0.438697"
                                 z3="-0.20539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.861893"
                                 y3="1.322524"
                                 z3="-0.026892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.016227"
                                 y3="-2.868875"
                                 z3="-0.09636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-5.659324"
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                                 z3="0.110521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.78396"
                                 y3="-0.556493"
                                 z3="-0.096046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-1.645283"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              </property>
                           </atom>
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                                 z3="-0.071159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.927849"
                                 z3="-0.140833">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 z3="-0.006654">
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                                 x3="1.488664"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.169483"
                                 y3="0.043608"
                                 z3="-0.161214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.240532"
                                 y3="0.873409"
                                 z3="0.041819">
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.003237"
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                                 id="a17"
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                                 y3="1.438478"
                                 z3="-0.136985">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-4.076618"
                                 y3="-1.426285"
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                                 x3="5.58999"
                                 y3="0.545665"
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                                 id="a20"
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                                 x3="2.492866"
                                 y3="-1.972998"
                                 z3="-0.161216">
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                                 id="a22"
                                 x3="-2.649905"
                                 y3="-3.001399"
                                 z3="-0.025392">
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                                 z3="-0.152157">
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                              </property>
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                                 x3="0.941469"
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                              </property>
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                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.756506"
                                 y3="-3.562181"
                                 z3="-0.079326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.483466"
                                 y3="1.194441"
                                 z3="-1.12964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.545176"
                                 y3="1.181844"
                                 z3="0.671895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.867362"
                                 y3="1.425243"
                                 z3="0.128002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.423727"
                                 y3="-0.240775"
                                 z3="0.123376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.756568"
                                 y3="0.435295"
                                 z3="-0.311468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.984197"
                                 y3="-0.900132"
                                 z3="0.601545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.922358"
                                 y3="-0.888406"
                                 z3="-1.186484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 I 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.0844699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14IN3O/c1-2-20-8-3-6-12-10(7-8)14(18)9-4-5-11(17)13(16)15(9)19-12/h3-7H,2,17-18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,12,18,13,11,14,7,6,16,9,15,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:34ION2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s3s6;s3s7;s6;s7;s9;s2s11;s1s10;s5s15;s13s14;s12s16;s2;s19;s11;s12;s13;s17;s18;s4;s4;s19;s19;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 8.776644 0.000000 3.194749 5.637585 0.000000 6.865927 5.121392 4.276424 0.000000 3.304645 10.191671 4.882119 6.538669 0.000000 5.630860 3.710069 2.498864 2.446918 6.521276 0.000000 4.473860 6.167290 2.484693 2.453526 4.274650 2.476903 0.000000 5.581785 4.906000 2.891807 1.384629 5.707774 1.441607 1.433176 0.000000 4.548706 4.265100 1.373436 3.746813 6.104252 1.452620 2.803318 2.472026 0.000000 3.097493 6.426489 1.363500 3.772276 3.784840 2.832401 1.465624 2.491895 2.346306 0.000000 6.960733 2.378375 3.772619 2.919343 7.943769 1.429748 3.812342 2.528050 2.487183 4.258626 0.000000 4.974776 7.422186 3.761726 2.926889 3.711500 3.815350 1.435340 2.519308 4.235559 2.494287 5.043903 0.000000 5.207577 3.757161 2.403116 4.922491 7.284797 2.476800 4.238805 3.778067 1.435487 3.648050 2.827996 5.670639 0.000000 7.371891 1.407045 4.231509 4.316886 8.841331 2.460709 4.935959 3.798675 2.859956 5.061582 1.398327 6.265811 2.444997 0.000000 2.150602 7.845527 2.421641 4.941652 2.460489 4.273191 2.488694 3.792786 3.669820 1.441036 5.699641 2.824187 4.824488 6.466691 0.000000 3.094741 8.846678 3.724535 5.190751 1.387435 5.157519 2.888372 4.321225 4.846659 2.500643 6.573786 2.466876 6.109819 7.514305 1.407366 0.000000 6.598719 2.508728 3.692997 5.161639 8.550537 2.856260 5.112620 4.296762 2.471771 4.816499 2.457652 6.534935 1.392393 1.436352 6.097048 7.315233 0.000000 4.450758 8.627341 4.230207 4.311146 2.438671 4.939616 2.463481 3.784626 5.048480 2.867298 6.262966 1.384582 6.443187 7.396376 2.446966 1.447688 7.477057 0.000000 9.497920 1.476035 6.501847 6.565686 11.255267 4.932773 7.408894 6.236351 5.174182 7.471044 3.730724 8.727608 4.296498 2.473155 8.840966 9.950969 2.904734 9.869504 0.000000 10.970034 2.409057 7.915252 7.388924 12.574894 6.117565 8.576010 7.298542 6.560422 8.796771 4.777406 9.817655 5.788284 3.735239 10.199013 11.240453 4.403245 11.035091 1.526563 0.000000 7.851401 2.519277 4.704563 2.665023 8.502645 2.220606 4.245075 2.826605 3.500233 4.980005 1.095884 5.276556 3.922273 2.127089 6.404303 7.115935 3.427948 6.595212 3.992671 4.724679 0.000000 6.070701 7.588537 4.679027 2.637966 4.564341 4.215920 2.207777 2.786718 4.931242 3.499697 5.242687 1.096701 6.352824 6.569307 3.920140 3.443519 7.051842 2.126159 8.973398 9.932691 5.246346 0.000000 4.780025 4.672959 2.575588 5.867113 7.279501 3.452916 4.830753 4.630677 2.161216 3.935779 3.921773 6.221429 1.094145 3.450276 4.866389 6.239911 2.173370 6.802722 4.975153 6.499407 5.016348 7.020024 0.000000 7.235397 2.788295 4.557465 6.235683 9.439450 3.950195 6.173347 5.390530 3.457199 5.771569 3.449926 7.602281 2.154757 2.205854 6.979050 8.252763 1.093941 8.501256 2.587004 4.103162 4.324633 8.141421 2.503896 0.000000 5.287210 9.571151 5.326315 4.972383 2.646814 5.923794 3.457837 4.675136 6.124695 3.963630 7.194298 2.158301 7.528735 8.384155 3.433121 2.192809 8.534293 1.096430 10.854292 11.970875 7.426311 2.446351 7.899145 9.570095 0.000000 7.676531 4.499224 4.872640 1.014820 7.537170 2.651365 3.376295 2.094748 4.087315 4.584826 2.582768 3.941705 5.050764 3.937686 5.842529 6.179255 5.010066 5.325952 5.972645 6.643246 1.980079 3.598515 6.080299 6.029915 5.973040 0.000000 7.142790 6.107667 4.886123 1.014385 6.323933 3.377495 2.678962 2.100873 4.569722 4.129267 3.933488 2.612445 5.829808 5.331211 5.085226 5.053456 6.152725 3.949561 7.561543 8.335917 3.618097 1.975436 6.723447 7.232975 4.418040 1.736262 0.000000 9.320355 2.123032 6.441742 6.915549 11.237784 5.120493 7.549960 6.467561 5.176965 7.486132 4.062178 8.900470 4.173870 2.759851 8.808150 9.969264 2.845755 9.981360 1.109471 2.187042 4.462533 9.218251 4.724240 2.344604 10.989921 6.400664 7.916177 0.000000 9.323649 2.123211 6.446598 6.922986 11.243879 5.126473 7.557175 6.474626 5.181896 7.492038 4.067465 8.908614 4.176772 2.762891 8.813670 9.975738 2.846953 9.989126 1.109471 2.187040 4.468075 9.227409 4.725989 2.341310 10.998296 6.407960 7.923465 1.802635 0.000000 2.774828 10.529562 5.008918 7.261238 1.019239 6.943886 4.889345 6.302979 6.324076 4.119923 8.373212 4.548114 7.369824 9.146428 2.685551 2.091290 8.699050 3.368385 11.496827 12.874682 9.029125 5.474552 7.211910 9.511023 3.664030 8.236901 7.144105 11.422619 11.428083 0.000000 4.308648 10.921017 5.779314 6.929015 1.015491 7.217934 4.846479 6.262779 6.940457 4.595803 8.619130 4.010139 8.178702 9.601643 3.373542 2.096772 9.406141 2.630891 12.044791 13.320983 9.087750 4.678131 8.232466 10.328842 2.398938 7.942566 6.571926 12.058654 12.065626 1.756467 0.000000 11.629689 3.382604 8.668681 8.448677 13.422529 7.046085 9.520368 8.286927 7.344825 9.637751 5.758913 10.800380 6.422298 4.606228 11.011492 12.111635 5.033005 11.983827 2.170701 1.105223 5.790424 10.963001 7.003269 4.513779 12.944656 7.727606 9.407769 2.532330 2.532704 13.666916 14.203060 0.000000 11.272930 2.661270 8.179014 7.305405 12.722524 6.248813 8.653575 7.335765 6.819912 8.977639 4.877196 9.836459 6.170218 4.003059 10.392489 11.373622 4.826125 11.087636 2.176132 1.103361 4.680267 9.880501 6.942401 4.649251 11.987479 6.507775 8.213925 3.104259 2.531868 13.068825 13.432640 1.792628 0.000000 11.269901 2.660544 8.174805 7.297574 12.716637 6.243329 8.646669 7.328864 6.815760 8.972228 4.872141 9.828428 6.168012 4.000487 10.387351 11.367420 4.825199 11.080024 2.176067 1.103371 4.674175 9.871226 6.941084 4.650892 11.979150 6.499753 8.206085 2.532171 3.104212 13.063605 13.425838 1.792691 1.789135 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4897407 0.1105350 0.0902858</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= 219 219 219 219 219 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 10878 NPrTT= 55393 LenC2= 9356 LenP2D= 30360.</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= 229 RedAO= T EigKep= 2.87D-04 NBF= 229</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229</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= 219 219 219 219 219 MxSgAt= 34 MxSgA2= 34.</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">-829.554416279736</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.658124340954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103708061219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.752693190648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094568849694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.517062177936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.235631012712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.523174407781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.006112229846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.816177532841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.293003125060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.836504735137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020327202296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.840440083404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003935348267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.840887154628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000447071224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.840890908045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003753417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.840894909281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004001236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.840895224093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000314812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.840895244302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.840895248308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.840895248550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.840895248583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.840895248558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-829.840895249</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.184895809899e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.719770400741e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.675515682604e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=353041354.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      178689 IEndB=      178689 NGot=   402653184 MDV=    55695216</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    55695216 LenY=    55642334</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=  26335 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.33850606e-01 -1.59807659e+00 3.66332731e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">53 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000054863 0.010689829 -0.000058931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008414346 -0.004488617 -0.000376999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001332598 0.010895864 -0.000013487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000905730 0.006125852 0.004387318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003746202 0.005554827 0.004445594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004723380 -0.009494433 -0.000569613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006614890 -0.001313717 -0.000761504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004703687 -0.007210563 -0.002828612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003547876 0.019287241 0.001096227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006586118 0.004649897 0.001190962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023858784 -0.002769495 0.000516876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022035603 -0.009745831 0.000462372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026767704 0.000324792 0.000450186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002484558 0.002744769 0.000354730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009995386 -0.001986723 -0.000043286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018573498 -0.012510424 -0.003032014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019743521 -0.008318287 -0.000686214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011814468 0.013042563 0.000035307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000123207 -0.009102392 0.000509109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008146864 -0.000032285 -0.000435208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006140528 -0.003349821 -0.000434570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003293781 -0.003194201 -0.000384180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001132159 -0.000466527 0.000110900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002961636 0.003542449 -0.000035355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005027932 -0.003348530 -0.000177774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007151431 -0.001993803 -0.001152715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007444701 -0.006547174 -0.000466479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002995451 0.004396698 -0.001304595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003399656 0.004555801 0.000869318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000834053 0.005897825 -0.001842867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007968538 -0.010168181 0.000254358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005376601 0.003829418 -0.000286094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001198186 0.000297727 0.003948994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001591567 0.000205456 -0.003741756</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026767704</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007136030</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">-829.849897116584</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.849906878986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009762402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.849906804779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000074207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.849906898061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.849906914037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.849906918395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.849906918460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.849906918495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.849906918490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-829.849906918</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">8.178210388373e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.695575615637e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.663846527793e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=353041354.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      178689 IEndB=      178689 NGot=   402653184 MDV=    55695216</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    55695216 LenY=    55642334</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=  26335 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="229">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229</array>
                     <array dataType="xsd:string" dictRef="x:label" size="229">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="229">-18.786498 -14.025219 -14.012002 -13.968055 -9.965419 -9.961240 -9.960685 -9.956381 -9.938421 -9.929086 -9.929026 -9.916507 -9.915263 -9.915065 -9.913154 -9.908015 -9.903148 -9.899345 -9.894247 -0.961789 -0.866321 -0.849502 -0.840166 -0.771213 -0.752078 -0.709727 -0.702152 -0.687983 -0.670784 -0.650619 -0.618719 -0.594759 -0.584413 -0.558079 -0.542338 -0.536836 -0.512383 -0.508860 -0.481544 -0.473105 -0.469264 -0.445267 -0.429239 -0.428047 -0.410411 -0.409299 -0.388375 -0.378304 -0.376604 -0.370096 -0.367475 -0.349358 -0.349213 -0.346020 -0.335905 -0.332888 -0.315309 -0.313731 -0.305618 -0.302609 -0.277454 -0.272335 -0.255257 -0.229660 -0.224939 -0.223305 -0.199046 -0.184137 -0.183119 -0.155284 -0.083099 -0.046280 -0.032984 -0.027320 0.010255 0.032557 0.035113 0.041058 0.056031 0.057166 0.059341 0.072634 0.076751 0.086561 0.095230 0.102953 0.114257 0.130204 0.140630 0.147997 0.156876 0.161139 0.162625 0.162728 0.169622 0.174458 0.178429 0.183561 0.193402 0.198352 0.213227 0.218290 0.228463 0.231178 0.241826 0.250378 0.258731 0.260026 0.268675 0.272010 0.273160 0.278974 0.286601 0.297358 0.301689 0.303366 0.319065 0.322107 0.325084 0.331764 0.340077 0.345946 0.346492 0.355341 0.360255 0.369306 0.377406 0.377728 0.387308 0.392026 0.397177 0.409219 0.413503 0.417150 0.423482 0.425039 0.431808 0.433400 0.437908 0.442511 0.467857 0.474272 0.478996 0.483862 0.497524 0.499686 0.500701 0.513992 0.522152 0.529427 0.541192 0.567231 0.580834 0.582280 0.594987 0.612365 0.623023 0.647042 0.669502 0.674976 0.689025 0.698505 0.718404 0.723707 0.767052 0.773380 0.792794 0.794351 0.820317 0.825014 0.827874 0.837110 0.867875 0.893631 0.914462 0.923159 0.931645 0.946789 0.949334 0.966484 0.990844 0.992096 1.024585 1.032518 1.058686 1.067743 1.068538 1.073051 1.078938 1.096266 1.114697 1.121795 1.142540 1.145895 1.170149 1.195010 1.211477 1.245643 1.258968 1.270056 1.290937 1.295668 1.363497 1.402430 1.441134 1.456112 1.480543 1.551340 1.810751 13.697641 22.257913 22.449069 22.499736 22.522462 22.561483 22.572243 22.617663 22.626107 22.649728 22.693237 22.725720 22.745660 22.765378 22.798729 22.808651 31.481436 31.497877 31.613635 41.570620</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="229">29.116186 22.046389 22.046425 22.045089 15.955287 15.956271 15.956699 15.959622 15.953854 15.953408 15.955535 15.954183 15.953011 15.952755 15.954552 15.954231 15.953232 15.953678 15.956357 2.522206 1.780546 1.844443 1.888343 1.558204 1.679730 1.635232 1.586378 1.476106 1.682422 1.663860 0.961955 1.507781 1.592175 1.538994 1.508031 1.442905 1.397337 1.500601 1.414854 1.485604 1.469603 1.493569 1.028857 1.448426 1.488495 1.525740 1.520282 1.297253 0.981628 1.361764 1.364185 1.392164 1.231730 1.296940 1.178941 1.456412 1.159105 1.655270 1.172661 1.252546 2.060370 1.385751 1.143376 1.141866 1.280232 0.731025 1.355710 1.431830 1.766215 1.594099 1.515254 1.280559 1.622735 1.507039 1.722857 1.784225 1.213302 0.804900 0.385614 2.043173 0.187998 1.247777 0.958482 1.117388 1.167916 1.856551 1.268638 1.363524 1.197115 1.417992 1.937155 1.212880 1.394209 1.296747 1.644196 1.228131 1.608258 1.129522 1.363436 1.470620 1.837464 1.456377 1.167446 1.660172 1.615251 1.464580 1.212509 1.444389 1.407277 1.190624 1.624780 1.601983 1.581019 1.271445 1.558483 1.664929 1.989932 1.405804 1.649692 2.082106 1.387509 1.613534 1.399026 1.788418 2.040144 1.578364 1.492706 2.100356 2.108235 1.932321 1.474080 2.263647 1.565694 2.261089 2.265889 2.224309 2.289810 1.495019 2.160306 2.394430 2.266255 2.364750 1.533421 2.061396 1.734067 1.510182 2.094597 2.698833 1.995369 2.435537 2.710099 1.782698 2.163853 1.560433 2.716619 2.163574 3.179923 2.477685 3.183085 2.609020 2.330935 2.292177 2.594982 1.904904 2.252506 2.503952 1.318152 2.274149 2.280461 2.753445 2.563090 2.613807 2.977026 2.674001 2.589881 3.055483 2.936162 2.978342 2.734220 2.679132 2.798348 2.875209 2.839211 2.851064 2.861075 2.684440 2.466135 2.527821 2.632908 2.772902 2.833948 2.700841 2.934785 2.643104 2.800908 2.563004 2.784528 2.630232 2.796935 2.712089 2.708762 3.025939 3.062827 3.191557 3.156091 3.389982 3.038877 4.175232 5.382620 2.967584 57.405840 57.406076 57.404542 57.410283 57.389560 57.395840 57.407275 57.385479 57.402132 57.391475 57.394421 57.399276 57.388298 57.383547 57.372587 80.071329 80.070796 80.065848 105.841415</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.178210388373D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2773.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-19T13:41:52.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">I O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.086133 -0.260380 -0.056609 -0.664061 -0.662788 0.328911 0.315573 0.239168 -0.137548 0.071369 -0.533551 -0.354075 -0.317922 0.324498 -0.750168 0.663455 -0.356474 -0.471049 -0.246373 -0.698010 0.218693 0.190422 0.267177 0.254729 0.228791 0.318385 0.309792 0.211340 0.209596 0.296476 0.298140 0.209065 0.233433 0.233860</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="65">-9.96124 -9.96068 -9.95638 -9.93842 -9.92909 -9.92903 -9.91651 -9.91526 -9.91507 -9.91315 -9.90802 -9.90315 -9.89934 -9.89425 -0.96179 -0.86632 -0.84950 -0.84017 -0.77121 -0.75208 -0.70973 -0.70215 -0.68798 -0.67078 -0.65062 -0.61872 -0.59476 -0.58441 -0.55808 -0.54234 -0.53684 -0.51238 -0.50886 -0.48154 -0.47311 -0.46926 -0.44527 -0.42924 -0.42805 -0.41041 -0.40930 -0.38838 -0.37830 -0.37660 -0.37010 -0.36748 -0.34936 -0.34921 -0.34602 -0.33591 -0.33289 -0.31531 -0.31373 -0.30562 -0.30261 -0.27745 -0.27233 -0.25526 -0.22966 -0.22494 -0.22331 -0.19905 -0.18414 -0.18312 -0.15528</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.08310 -0.04628 -0.03298 -0.02732 0.01025 0.03256 0.03511 0.04106 0.05603 0.05717 0.05934 0.07263 0.07675 0.08656 0.09523 0.10295 0.11426 0.13020 0.14063 0.14800 0.15688 0.16114 0.16262 0.16273 0.16962 0.17446 0.17843 0.18356 0.19340 0.19835 0.21323 0.21829 0.22846 0.23118 0.24183 0.25038 0.25873 0.26003 0.26867 0.27201 0.27316 0.27897 0.28660 0.29736 0.30169 0.30337 0.31907 0.32211 0.32508 0.33176 0.34008 0.34595 0.34649 0.35534 0.36026 0.36931 0.37741 0.37773 0.38731 0.39203 0.39718 0.40922 0.41350 0.41715 0.42348 0.42504 0.43181 0.43340 0.43791 0.44251 0.46786 0.47427 0.47900 0.48386 0.49752 0.49969 0.50070 0.51399 0.52215 0.52943 0.54119 0.56723 0.58083 0.58228 0.59499 0.61236 0.62302 0.64704 0.66950 0.67498 0.68902 0.69850 0.71840 0.72371 0.76705 0.77338 0.79279 0.79435 0.82032 0.82501 0.82787 0.83711 0.86787 0.89363 0.91446 0.92316 0.93164 0.94679 0.94933 0.96648 0.99084 0.99210 1.02459 1.03252 1.05869 1.06774 1.06854 1.07305 1.07894 1.09627 1.11470 1.12179 1.14254 1.14590 1.17015 1.19501 1.21148 1.24564 1.25897 1.27006 1.29094 1.29567 1.36350 1.40243 1.44113 1.45611 1.48054 1.55134 1.81075 13.69764 22.25791 22.44907 22.49974 22.52246 22.56148 22.57224 22.61766 22.62611 22.64973 22.69324 22.72572 22.74566 22.76538 22.79873 22.80865 31.48144 31.49788 31.61363 41.57062</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="229">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="229">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="229">-18.78650 -14.02522 -14.01200 -13.96805 -9.96542 -9.96124 -9.96068 -9.95638 -9.93842 -9.92909 -9.92903 -9.91651 -9.91526 -9.91507 -9.91315 -9.90802 -9.90315 -9.89934 -9.89425 -0.96179 -0.86632 -0.84950 -0.84017 -0.77121 -0.75208 -0.70973 -0.70215 -0.68798 -0.67078 -0.65062 -0.61872 -0.59476 -0.58441 -0.55808 -0.54234 -0.53684 -0.51238 -0.50886 -0.48154 -0.47311 -0.46926 -0.44527 -0.42924 -0.42805 -0.41041 -0.40930 -0.38838 -0.37830 -0.37660 -0.37010 -0.36748 -0.34936 -0.34921 -0.34602 -0.33591 -0.33289 -0.31531 -0.31373 -0.30562 -0.30261 -0.27745 -0.27233 -0.25526 -0.22966 -0.22494 -0.22331 -0.19905 -0.18414 -0.18312 -0.15528 -0.08310 -0.04628 -0.03298 -0.02732 0.01025 0.03256 0.03511 0.04106 0.05603 0.05717 0.05934 0.07263 0.07675 0.08656 0.09523 0.10295 0.11426 0.13020 0.14063 0.14800 0.15688 0.16114 0.16262 0.16273 0.16962 0.17446 0.17843 0.18356 0.19340 0.19835 0.21323 0.21829 0.22846 0.23118 0.24183 0.25038 0.25873 0.26003 0.26867 0.27201 0.27316 0.27897 0.28660 0.29736 0.30169 0.30337 0.31907 0.32211 0.32508 0.33176 0.34008 0.34595 0.34649 0.35534 0.36026 0.36931 0.37741 0.37773 0.38731 0.39203 0.39718 0.40922 0.41350 0.41715 0.42348 0.42504 0.43181 0.43340 0.43791 0.44251 0.46786 0.47427 0.47900 0.48386 0.49752 0.49969 0.50070 0.51399 0.52215 0.52943 0.54119 0.56723 0.58083 0.58228 0.59499 0.61236 0.62302 0.64704 0.66950 0.67498 0.68902 0.69850 0.71840 0.72371 0.76705 0.77338 0.79279 0.79435 0.82032 0.82501 0.82787 0.83711 0.86787 0.89363 0.91446 0.92316 0.93164 0.94679 0.94933 0.96648 0.99084 0.99210 1.02459 1.03252 1.05869 1.06774 1.06854 1.07305 1.07894 1.09627 1.11470 1.12179 1.14254 1.14590 1.17015 1.19501 1.21148 1.24564 1.25897 1.27006 1.29094 1.29567 1.36350 1.40243 1.44113 1.45611 1.48054 1.55134 1.81075 13.69764 22.25791 22.44907 22.49974 22.52246 22.56148 22.57224 22.61766 22.62611 22.64973 22.69324 22.72572 22.74566 22.76538 22.79873 22.80865 31.48144 31.49788 31.61363 41.57062</array>
                        <matrix cols="229"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  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="229">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="229">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="229">1.03510 0.96323 1.05499 0.71921 1.05222 0.81002 0.34278 0.85475 0.04414 0.01003 0.04130 1.13233 0.85935 0.94370 0.90982 0.96244 1.15329 1.31278 0.16643 0.35917 0.47410 1.15971 0.83027 0.88015 0.77868 0.91856 1.12540 0.89194 -0.08172 0.25476 0.30107 1.15901 0.83140 0.81126 0.75782 0.99097 0.96034 1.20837 0.23688 0.18753 0.54255 1.15904 0.83137 0.81297 0.76006 0.94843 0.99372 1.21188 0.19110 0.22230 0.55770 1.17425 0.81384 0.74455 0.44648 0.90619 0.90872 0.82159 -0.19028 -0.18866 0.23668 1.17423 0.81388 0.74190 0.45632 0.90028 0.89846 0.84325 -0.14308 -0.24724 0.23779 1.17439 0.81381 0.76261 0.36083 0.95461 0.83801 0.76871 -0.13757 0.00045 0.19336 1.17436 0.81380 0.76414 0.40688 0.88935 0.91273 0.78406 0.05958 0.09140 0.21688 1.17436 0.81377 0.76292 0.38448 0.90525 0.88884 0.78803 -0.05629 0.07059 0.19724 1.17426 0.81402 0.73860 0.57642 0.91018 0.92407 0.81500 0.10496 0.19492 0.27072 1.17435 0.81403 0.74844 0.54607 0.92294 0.92835 0.77101 0.07013 0.12991 0.25887 1.17439 0.81395 0.75350 0.56689 0.91623 0.94696 0.74531 0.00593 0.17668 0.22728 1.17444 0.81395 0.77151 0.33306 0.78244 0.93621 0.81565 -0.05687 -0.07847 0.19919 1.17442 0.81388 0.72261 0.82351 0.91406 0.75385 0.88436 0.32661 0.01633 0.32087 1.17440 0.81402 0.76670 0.31274 0.85343 0.92455 0.78874 -0.09851 -0.39718 0.16451 1.17433 0.81407 0.74688 0.56220 0.94276 0.90311 0.78699 0.07950 0.07022 0.28098 1.17433 0.81408 0.74464 0.56006 0.93640 0.88723 0.80462 0.20700 0.08749 0.26528 1.17442 0.81421 0.74757 0.60780 0.77979 0.83680 0.96334 0.03196 0.10571 0.17898 1.17422 0.81433 0.72519 0.69048 0.87418 0.90816 0.93625 0.14118 0.18573 0.23654 0.51574 0.27367 0.52019 0.29217 0.51198 0.22351 0.51634 0.23408 0.51494 0.26437 0.49445 0.17658 0.49615 0.18320 0.51493 0.27695 0.51496 0.27707 0.48505 0.20698 0.49549 0.19724 0.50769 0.28476 0.50853 0.26033 0.50852 0.26036</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">I O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.072237 -0.273423 -0.058833 -0.686153 -0.688565 0.326650 0.324214 0.270800 -0.113175 0.070810 -0.523144 -0.364093 -0.327113 0.308899 -0.750500 0.696589 -0.361030 -0.481109 -0.240598 -0.686255 0.210587 0.187643 0.264510 0.249574 0.220698 0.328972 0.320647 0.208126 0.207976 0.307977 0.307266 0.207543 0.231145 0.231128</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.04420094e-01 -1.70346682e+00 -3.10044733e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5196 -4.3298 -0.0788</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3616</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.7641 -116.0162 -139.4394</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.8737 -1.4524 0.0907</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.6425 -1.6096 -25.0328 14.8737 -1.4524 0.0907</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">56.2406 -171.2812 21.0525 44.3653 -22.7915 7.0866 62.1669 -40.3079 5.4971 -1.7712</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7626.9016 -2035.6007 -194.1191 724.9668 75.8596 468.0470 -10.6230 150.7159 -19.8146 -1910.7019 -1776.7411 -461.5060 -12.5229 43.4041 154.7644</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">-829.8499069</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.127E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.831E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">19.8080219,-1.1967235,-18.6112984,11.0582084,-1.0798419,0.0674512</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H14I1N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2044201 -1.7034668 -0.0310045</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="-3.58087044"
                        y3="2.99659753"
                        z3="0.07827655">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006095 0.000008187 -0.000006147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000019122 -0.000036859 -0.000025223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008464 0.000041163 -0.000000382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000018517 0.000027708 -0.000020620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000015993 -0.000006904 -0.000045691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000050139 -0.000031122 -0.000009287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000081372 0.000012058 0.000026844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000040908 -0.000064499 -0.000002516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000029790 0.000050113 0.000006995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001427 -0.000003757 -0.000032953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000079592 0.000019417 0.000013093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000093601 -0.000004542 -0.000010271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000037348 -0.000034978 -0.000005962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000022628 0.000054760 0.000020246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000067502 -0.000031721 0.000000385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000091700 -0.000047712 0.000023404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000016780 -0.000020505 -0.000008446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009505 0.000059280 -0.000009539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000012406 0.000015318 0.000009136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002717 -0.000056688 0.000003453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000024095 -0.000009876 0.000007994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000018891 -0.000003471 0.000023148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007379 0.000008205 -0.000002497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000013418 0.000011031 0.000000972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000896 -0.000011264 0.000005771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000512 0.000005041 0.000022788</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000007282 0.000004863 -0.000002492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000014806 0.000009705 0.000001739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000017865 0.000002087 0.000003031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000013137 -0.000006846 0.000010462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000015100 0.000018055 0.000002833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002600 0.000012334 0.000005896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002166 0.000009070 0.000003198</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="4.49054609"
                        y3="-0.43869696"
                        z3="-0.20538998"/>
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                        x3="-0.86189345"
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                        z3="-0.02689247"/>
                  <atom elementType="N"
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                        x3="-0.0162266"
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                        z3="-0.09635959"/>
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                        x3="-5.6593238"
                        y3="0.42761453"
                        z3="0.11052111"/>
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                        x3="0.78395971"
                        y3="-0.55649311"
                        z3="-0.09604571"/>
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                        x3="-1.64528314"
                        y3="-1.03543963"
                        z3="-0.02942607"/>
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                        x3="-0.29465087"
                        y3="-1.51270972"
                        z3="-0.07415394"/>
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                        x3="0.42748266"
                        y3="0.85148719"
                        z3="-0.07115857"/>
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               <bondArray>
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                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.0844699999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14IN3O/c1-2-20-8-3-6-12-10(7-8)14(18)9-4-5-11(17)13(16)15(9)19-12/h3-7H,2,17-18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,12,18,13,11,14,7,6,16,9,15,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:34ION2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s3s6;s3s7;s6;s7;s9;s2s11;s1s10;s5s15;s13s14;s12s16;s2;s19;s11;s12;s13;s17;s18;s4;s4;s19;s19;s5;s5;s20;s20;s20;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191972</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H14IN3O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="-3.58087"
                        y3="2.9966"
                        z3="0.07828"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.49055"
                        y3="-0.4387"
                        z3="-0.20539"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.86189"
                        y3="1.32252"
                        z3="-0.02689"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.01623"
                        y3="-2.86888"
                        z3="-0.09636"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.65932"
                        y3="0.42762"
                        z3="0.11052"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.78396"
                        y3="-0.55649"
                        z3="-0.09605"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.64528"
                        y3="-1.03544"
                        z3="-0.02943"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.29465"
                        y3="-1.51271"
                        z3="-0.07415"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.42748"
                        y3="0.85149"
                        z3="-0.07116"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8763"
                        y3="0.41167"
                        z3="-0.0057"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.16391"
                        y3="-0.92785"
                        z3="-0.14083"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.78108"
                        y3="-1.91273"
                        z3="-0.00665"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.48866"
                        y3="1.81794"
                        z3="-0.0933"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.16948"
                        y3="0.04361"
                        z3="-0.16121"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.24053"
                        y3="0.87341"
                        z3="0.04182"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.34128"
                        y3="-0.00324"
                        z3="0.06455"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.82764"
                        y3="1.43848"
                        z3="-0.13699"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.07662"
                        y3="-1.42629"
                        z3="0.03832"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.58999"
                        y3="0.54567"
                        z3="-0.23596"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.89096"
                        y3="-0.25143"
                        z3="-0.28609"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.49287"
                        y3="-1.9730"
                        z3="-0.16122"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.64991"
                        y3="-3.0014"
                        z3="-0.02539"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.19511"
                        y3="2.87179"
                        z3="-0.07374"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.60746"
                        y3="2.20553"
                        z3="-0.15216"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.92893"
                        y3="-2.11581"
                        z3="0.05464"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.94147"
                        y3="-3.20297"
                        z3="-0.12888"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.75651"
                        y3="-3.56218"
                        z3="-0.07933"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.48347"
                        y3="1.19444"
                        z3="-1.12964"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.54518"
                        y3="1.18184"
                        z3="0.6719"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.86736"
                        y3="1.42524"
                        z3="0.1280"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.42373"
                        y3="-0.24078"
                        z3="0.12338"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.75657"
                        y3="0.4353"
                        z3="-0.31147"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.9842"
                        y3="-0.90013"
                        z3="0.60155"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.92236"
                        y3="-0.88841"
                        z3="-1.18648"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C 15 H 14 I 1 N 3 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.0844699999998</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/C15H14IN3O/c1-2-20-8-3-6-12-10(7-8)14(18)9-4-5-11(17)13(16)15(9)19-12/h3-7H,2,17-18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,12,18,13,11,14,7,6,16,9,15,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:34ION2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s3s6;s3s7;s6;s7;s9;s2s11;s1s10;s5s15;s13s14;s12s16;s2;s19;s11;s12;s13;s17;s18;s4;s4;s19;s19;s5;s5;s20;s20;s20;/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-23821.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=000191972-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">000191972</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">127 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">126.9004000 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">5 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000153 0.000040 0.017259 0.004310</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.171913e-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">1384.0580626113</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">229</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">531</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">229</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-3.58087"
                                 y3="2.996598"
                                 z3="0.078277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.490546"
                                 y3="-0.438697"
                                 z3="-0.20539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.861893"
                                 y3="1.322524"
                                 z3="-0.026892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.016227"
                                 y3="-2.868875"
                                 z3="-0.09636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.659324"
                                 y3="0.427615"
                                 z3="0.110521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.78396"
                                 y3="-0.556493"
                                 z3="-0.096046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.645283"
                                 y3="-1.03544"
                                 z3="-0.029426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.294651"
                                 y3="-1.51271"
                                 z3="-0.074154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.427483"
                                 y3="0.851487"
                                 z3="-0.071159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.876302"
                                 y3="0.411669"
                                 z3="-0.005695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.163912"
                                 y3="-0.927849"
                                 z3="-0.140833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.781082"
                                 y3="-1.912733"
                                 z3="-0.006654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.488664"
                                 y3="1.817938"
                                 z3="-0.0933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.169483"
                                 y3="0.043608"
                                 z3="-0.161214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.240532"
                                 y3="0.873409"
                                 z3="0.041819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.341284"
                                 y3="-0.003237"
                                 z3="0.064553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.827641"
                                 y3="1.438478"
                                 z3="-0.136985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.076618"
                                 y3="-1.426285"
                                 z3="0.038324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.58999"
                                 y3="0.545665"
                                 z3="-0.235957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.890958"
                                 y3="-0.251431"
                                 z3="-0.286092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.492866"
                                 y3="-1.972998"
                                 z3="-0.161216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.649905"
                                 y3="-3.001399"
                                 z3="-0.025392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.195106"
                                 y3="2.871785"
                                 z3="-0.073737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.607459"
                                 y3="2.205525"
                                 z3="-0.152157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.928933"
                                 y3="-2.115814"
                                 z3="0.05464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.941469"
                                 y3="-3.202971"
                                 z3="-0.128875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.756506"
                                 y3="-3.562181"
                                 z3="-0.079326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.483466"
                                 y3="1.194441"
                                 z3="-1.12964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.545176"
                                 y3="1.181844"
                                 z3="0.671895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.867362"
                                 y3="1.425243"
                                 z3="0.128002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.423727"
                                 y3="-0.240775"
                                 z3="0.123376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.756568"
                                 y3="0.435295"
                                 z3="-0.311468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.984197"
                                 y3="-0.900132"
                                 z3="0.601545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.922358"
                                 y3="-0.888406"
                                 z3="-1.186484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 I 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.0844699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14IN3O/c1-2-20-8-3-6-12-10(7-8)14(18)9-4-5-11(17)13(16)15(9)19-12/h3-7H,2,17-18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,12,18,13,11,14,7,6,16,9,15,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:34ION2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s3s6;s3s7;s6;s7;s9;s2s11;s1s10;s5s15;s13s14;s12s16;s2;s19;s11;s12;s13;s17;s18;s4;s4;s19;s19;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 8.776644 0.000000 3.194749 5.637585 0.000000 6.865927 5.121392 4.276424 0.000000 3.304646 10.191671 4.882119 6.538669 0.000000 5.630860 3.710069 2.498864 2.446918 6.521276 0.000000 4.473860 6.167290 2.484693 2.453526 4.274651 2.476903 0.000000 5.581785 4.906000 2.891807 1.384629 5.707774 1.441607 1.433176 0.000000 4.548706 4.265099 1.373436 3.746813 6.104252 1.452619 2.803318 2.472026 0.000000 3.097493 6.426488 1.363500 3.772276 3.784840 2.832401 1.465625 2.491895 2.346306 0.000000 6.960734 2.378374 3.772619 2.919343 7.943770 1.429748 3.812342 2.528051 2.487182 4.258627 0.000000 4.974777 7.422186 3.761726 2.926889 3.711500 3.815351 1.435340 2.519308 4.235559 2.494288 5.043904 0.000000 5.207577 3.757161 2.403115 4.922491 7.284797 2.476800 4.238805 3.778068 1.435487 3.648049 2.827997 5.670639 0.000000 7.371891 1.407046 4.231508 4.316887 8.841331 2.460709 4.935958 3.798675 2.859955 5.061581 1.398327 6.265811 2.444997 0.000000 2.150602 7.845527 2.421642 4.941652 2.460489 4.273191 2.488694 3.792786 3.669820 1.441036 5.699641 2.824187 4.824488 6.466690 0.000000 3.094742 8.846678 3.724536 5.190751 1.387435 5.157520 2.888373 4.321225 4.846660 2.500644 6.573786 2.466876 6.109819 7.514305 1.407366 0.000000 6.598719 2.508728 3.692997 5.161640 8.550537 2.856259 5.112620 4.296762 2.471771 4.816498 2.457652 6.534935 1.392393 1.436351 6.097048 7.315234 0.000000 4.450759 8.627342 4.230208 4.311146 2.438671 4.939617 2.463481 3.784626 5.048481 2.867299 6.262967 1.384582 6.443188 7.396376 2.446966 1.447688 7.477058 0.000000 9.497920 1.476035 6.501847 6.565687 11.255268 4.932773 7.408895 6.236352 5.174182 7.471044 3.730724 8.727608 4.296499 2.473156 8.840967 9.950970 2.904734 9.869505 0.000000 10.970034 2.409058 7.915252 7.388925 12.574895 6.117565 8.576011 7.298542 6.560422 8.796771 4.777406 9.817656 5.788284 3.735240 10.199014 11.240454 4.403245 11.035092 1.526563 0.000000 7.851402 2.519277 4.704563 2.665023 8.502646 2.220607 4.245075 2.826605 3.500233 4.980005 1.095884 5.276557 3.922274 2.127090 6.404304 7.115935 3.427948 6.595213 3.992672 4.724680 0.000000 6.070701 7.588536 4.679028 2.637965 4.564341 4.215921 2.207776 2.786717 4.931241 3.499698 5.242687 1.096701 6.352824 6.569307 3.920140 3.443520 7.051842 2.126159 8.973398 9.932691 5.246346 0.000000 4.780024 4.672959 2.575587 5.867113 7.279501 3.452916 4.830754 4.630677 2.161216 3.935778 3.921773 6.221429 1.094145 3.450276 4.866389 6.239911 2.173371 6.802723 4.975154 6.499408 5.016349 7.020024 0.000000 7.235397 2.788295 4.557465 6.235684 9.439451 3.950195 6.173347 5.390530 3.457199 5.771569 3.449926 7.602281 2.154758 2.205854 6.979050 8.252764 1.093941 8.501257 2.587003 4.103162 4.324633 8.141421 2.503897 0.000000 5.287210 9.571150 5.326315 4.972382 2.646814 5.923794 3.457836 4.675136 6.124695 3.963630 7.194298 2.158301 7.528734 8.384154 3.433121 2.192809 8.534293 1.096429 10.854292 11.970875 7.426311 2.446351 7.899144 9.570095 0.000000 7.676530 4.499224 4.872640 1.014820 7.537170 2.651364 3.376295 2.094748 4.087315 4.584826 2.582768 3.941705 5.050764 3.937686 5.842529 6.179255 5.010066 5.325952 5.972645 6.643247 1.980079 3.598515 6.080299 6.029915 5.973040 0.000000 7.142790 6.107667 4.886123 1.014385 6.323934 3.377495 2.678961 2.100873 4.569722 4.129267 3.933488 2.612445 5.829808 5.331211 5.085226 5.053456 6.152725 3.949562 7.561544 8.335918 3.618097 1.975435 6.723447 7.232975 4.418039 1.736262 0.000000 9.320355 2.123033 6.441742 6.915550 11.237784 5.120492 7.549960 6.467562 5.176965 7.486132 4.062178 8.900471 4.173870 2.759852 8.808151 9.969265 2.845756 9.981360 1.109471 2.187042 4.462533 9.218252 4.724240 2.344604 10.989921 6.400664 7.916177 0.000000 9.323649 2.123211 6.446598 6.922987 11.243879 5.126473 7.557175 6.474627 5.181896 7.492038 4.067466 8.908614 4.176773 2.762891 8.813671 9.975739 2.846954 9.989128 1.109472 2.187040 4.468075 9.227409 4.725989 2.341310 10.998296 6.407960 7.923465 1.802636 0.000000 2.774829 10.529562 5.008918 7.261237 1.019238 6.943886 4.889345 6.302979 6.324076 4.119923 8.373212 4.548114 7.369824 9.146427 2.685551 2.091290 8.699050 3.368385 11.496827 12.874682 9.029125 5.474552 7.211909 9.511023 3.664030 8.236901 7.144105 11.422619 11.428083 0.000000 4.308649 10.921017 5.779315 6.929015 1.015491 7.217934 4.846480 6.262780 6.940458 4.595804 8.619131 4.010139 8.178703 9.601643 3.373542 2.096772 9.406141 2.630891 12.044792 13.320984 9.087751 4.678131 8.232466 10.328843 2.398938 7.942566 6.571927 12.058654 12.065627 1.756468 0.000000 11.629689 3.382605 8.668681 8.448678 13.422529 7.046085 9.520368 8.286928 7.344825 9.637751 5.758913 10.800380 6.422299 4.606229 11.011492 12.111636 5.033005 11.983828 2.170701 1.105223 5.790424 10.963001 7.003269 4.513779 12.944656 7.727606 9.407770 2.532331 2.532705 13.666916 14.203060 0.000000 11.272930 2.661271 8.179013 7.305406 12.722525 6.248813 8.653575 7.335765 6.819912 8.977639 4.877196 9.836460 6.170219 4.003060 10.392489 11.373623 4.826125 11.087637 2.176132 1.103361 4.680267 9.880501 6.942401 4.649251 11.987479 6.507776 8.213926 3.104260 2.531868 13.068825 13.432640 1.792628 0.000000 11.269901 2.660544 8.174805 7.297574 12.716637 6.243329 8.646668 7.328864 6.815760 8.972228 4.872140 9.828428 6.168013 4.000487 10.387351 11.367421 4.825199 11.080024 2.176067 1.103372 4.674175 9.871226 6.941085 4.650892 11.979149 6.499752 8.206085 2.532172 3.104213 13.063605 13.425839 1.792692 1.789136 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H14IN3O</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="-3.212821"
                                 y3="-1.636197"
                                 z3="-0.000821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.415299"
                                 y3="-0.028403"
                                 z3="-0.004805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.194244"
                                 y3="-0.589961"
                                 z3="0.001474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.539493"
                                 y3="3.31925"
                                 z3="-0.003468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.686558"
                                 y3="1.321637"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.820318"
                                 y3="0.888501"
                                 z3="-0.001644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.44875"
                                 y3="1.881663"
                                 z3="0.000827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.973851"
                                 y3="2.05543"
                                 z3="-0.00145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.16722"
                                 y3="-0.40902"
                                 z3="0.000689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.987849"
                                 y3="0.518788"
                                 z3="0.000915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.24863"
                                 y3="0.952519"
                                 z3="-0.00354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.368116"
                                 y3="2.983918"
                                 z3="0.002809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.994475"
                                 y3="-1.582167"
                                 z3="0.001397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.020481"
                                 y3="-0.213484"
                                 z3="-0.002825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.420451"
                                 y3="0.363113"
                                 z3="0.000647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.305756"
                                 y3="1.457149"
                                 z3="0.001598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.38452"
                                 y3="-1.501371"
                                 z3="-0.000436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.738947"
                                 y3="2.789262"
                                 z3="0.003251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.276292"
                                 y3="-1.22728"
                                 z3="0.003357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.71976"
                                 y3="-0.730498"
                                 z3="0.004314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.796272"
                                 y3="1.901755"
                                 z3="-0.005339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.00411"
                                 y3="4.018445"
                                 z3="0.004936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.479518"
                                 y3="-2.547553"
                                 z3="0.003029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.980109"
                                 y3="-2.418967"
                                 z3="-0.000356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.422077"
                                 y3="3.646867"
                                 z3="0.00515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.547312"
                                 y3="3.438247"
                                 z3="-0.004234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.966482"
                                 y3="4.156286"
                                 z3="-0.00577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.061088"
                                 y3="-1.833465"
                                 z3="0.907323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.065522"
                                 y3="-1.842869"
                                 z3="-0.895283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.10584"
                                 y3="0.392633"
                                 z3="0.001537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.288361"
                                 y3="2.13959"
                                 z3="0.004002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="8.416763"
                                 y3="-1.588203"
                                 z3="0.01103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.92218"
                                 y3="-0.121482"
                                 z3="-0.8932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.917369"
                                 y3="-0.111263"
                                 z3="0.895901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 14 I 1 N 3 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">365.0844699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14IN3O/c1-2-20-8-3-6-12-10(7-8)14(18)9-4-5-11(17)13(16)15(9)19-12/h3-7H,2,17-18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,12,18,13,11,14,7,6,16,9,15,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:34ION2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s3s6;s3s7;s6;s7;s9;s2s11;s1s10;s5s15;s13s14;s12s16;s2;s19;s11;s12;s13;s17;s18;s4;s4;s19;s19;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4897405 0.1105350 0.0902858</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= 10878 NPrTT= 55393 LenC2= 9356 LenP2D= 30360.</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= 229 RedAO= T EigKep= 2.87D-04 NBF= 229</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229</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= 219 219 219 219 219 MxSgAt= 34 MxSgA2= 34.</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">-829.575999685104</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.673462187132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097462502028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.737061882778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063599695646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-827.756497233433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.980564649345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.532480974437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.775983741004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.819050844985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286569870549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.841868670529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022817825543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.849033048487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007164377958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.849846104436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000813055949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.849851854262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005749826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.849859016329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007162067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.849859445367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000429038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.849859481462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.849859487700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.849859488096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.849859488128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-829.849859488139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-829.849859488</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.178214263817e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.695576598099e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.663847249618e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=353041730.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      179065 IEndB=      179065 NGot=   402653184 MDV=    55694840</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    55694840 LenY=    55641958</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=  26335 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652611 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=352873007.</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= 26335 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.33D+03 2.45D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 3.15D+02 3.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.79D+00 1.55D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.12D-03 3.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 2.55D-07 5.86D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 3.37D-11 6.01D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 4.69D-15 5.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 514 with 105 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 252.76 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">413.555 -30.288 257.970 -0.091 0.003 86.740</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">792.345 -61.789 609.792 -0.357 -0.110 133.380</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">PT2560.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-19T13:52:42.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.78649 -14.02522 -14.01199 -13.96805 -9.96541 -9.96123 -9.96068 -9.95638 -9.93841 -9.92907 -9.92901 -9.91650 -9.91525 -9.91505 -9.91315 -9.90800 -9.90313 -9.89933 -9.89425 -0.96178 -0.86632 -0.84950 -0.84016 -0.77121 -0.75207 -0.70972 -0.70215 -0.68798 -0.67078 -0.65061 -0.61871 -0.59475 -0.58441 -0.55807 -0.54233 -0.53683 -0.51238 -0.50886 -0.48154 -0.47310 -0.46926 -0.44526 -0.42924 -0.42804 -0.41040 -0.40929 -0.38837 -0.37830 -0.37659 -0.37009 -0.36747 -0.34935 -0.34921 -0.34602 -0.33590 -0.33288 -0.31530 -0.31372 -0.30561 -0.30260 -0.27745 -0.27233 -0.25525 -0.22965 -0.22493 -0.22331 -0.19904 -0.18413 -0.18311 -0.15528</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.08310 -0.04628 -0.03298 -0.02731 0.01027 0.03256 0.03514 0.04111 0.05601 0.05717 0.05914 0.07265 0.07680 0.08656 0.09523 0.10296 0.11427 0.13023 0.14065 0.14801 0.15689 0.16117 0.16266 0.16273 0.16964 0.17447 0.17848 0.18356 0.19342 0.19836 0.21325 0.21838 0.22856 0.23120 0.24185 0.25039 0.25884 0.26008 0.26868 0.27205 0.27318 0.27899 0.28664 0.29743 0.30170 0.30337 0.31908 0.32220 0.32512 0.33178 0.34017 0.34598 0.34652 0.35537 0.36030 0.36935 0.37742 0.37776 0.38733 0.39205 0.39719 0.40924 0.41351 0.41713 0.42348 0.42507 0.43185 0.43346 0.43793 0.44253 0.46789 0.47427 0.47902 0.48393 0.49755 0.49966 0.50071 0.51400 0.52216 0.52943 0.54119 0.56727 0.58080 0.58229 0.59497 0.61236 0.62304 0.64701 0.66951 0.67494 0.68898 0.69849 0.71841 0.72368 0.76709 0.77337 0.79270 0.79436 0.82033 0.82502 0.82788 0.83711 0.86787 0.89361 0.91446 0.92316 0.93165 0.94678 0.94934 0.96649 0.99085 0.99210 1.02464 1.03262 1.05869 1.06775 1.06854 1.07307 1.07894 1.09626 1.11468 1.12189 1.14259 1.14596 1.17017 1.19508 1.21152 1.24567 1.25901 1.27011 1.29101 1.29574 1.36359 1.40243 1.44115 1.45615 1.48055 1.55138 1.81074 13.69766 22.25792 22.44908 22.49974 22.52247 22.56149 22.57226 22.61767 22.62611 22.64974 22.69325 22.72573 22.74568 22.76539 22.79874 22.80866 31.48144 31.49789 31.61365 41.57062</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">I O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">0.072047 -0.273445 -0.058912 -0.686302 -0.688655 0.326688 0.324086 0.271154 -0.112859 0.070823 -0.523308 -0.364166 -0.327122 0.308854 -0.750047 0.696476 -0.361025 -0.481237 -0.240724 -0.686225 0.210581 0.187649 0.264489 0.249583 0.220706 0.328989 0.320661 0.208164 0.208014 0.307983 0.307270 0.207545 0.231141 0.231125</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">I O N N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.072047 -0.273445 -0.058912 -0.036653 -0.073402 0.326688 0.324086 0.271154 -0.112859 0.070823 -0.312727 -0.176517 -0.062633 0.308854 -0.750047 0.696476 -0.111442 -0.260531 0.175453 -0.016414</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">5.69013595e-01 1.61916179e+00 5.01689772e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.13555077e+02 -3.02879341e+01 2.57969801e+02 -9.11375687e-02 2.63310837e-03 8.67402872e+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">-6.3572 -0.0008 -0.0005 -0.0001 4.2113 5.0022 31.9241 44.0924 70.4513</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">31.9239 44.0832 70.4440 75.1318 96.4953 105.7794 121.0283 139.3241 180.2836 209.9018 229.5474 243.6164 262.6478 274.4543 284.9808 305.4550 346.1210 366.6357 368.6954 396.5683 409.3033 413.1021 436.0251 436.7320 484.9925 489.1369 518.9664 528.0160 558.9591 572.2472 585.6076 640.6154 668.8756 669.1811 719.9547 738.4827 743.3131 773.1589 777.6877 801.2569 820.8756 838.4569 847.8763 851.1882 872.7078 919.8785 954.4892 967.0762 972.3323 1038.4683 1073.6664 1095.1406 1116.2160 1124.1170 1135.8174 1146.8254 1170.6566 1202.1640 1231.4737 1256.9398 1265.4759 1308.7858 1319.9731 1337.6908 1367.4348 1370.6128 1397.4815 1399.1613 1417.8374 1460.8819 1463.7689 1476.7082 1481.9756 1487.9007 1492.2843 1515.7614 1541.1081 1562.6820 1613.4235 1629.3284 1641.6952 1650.2752 2955.5811 2996.6787 3014.1564 3094.1858 3105.3511 3108.0923 3129.9159 3138.9168 3151.1204 3172.7365 3521.1512 3581.3638 3683.7127 3714.5820</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">4.3456 4.7288 4.6796 7.2277 2.4251 2.7578 5.2599 3.3848 5.3274 9.0317 4.7633 1.1758 4.9285 4.2037 4.5145 3.6740 1.1947 1.1791 3.8872 3.5818 1.6276 4.0617 2.7982 6.1782 1.1594 4.2871 2.9452 6.0998 5.2419 3.1525 5.8304 4.9231 4.2707 6.7025 6.6635 4.7155 2.7685 6.7035 2.1301 2.2997 1.4974 1.3291 2.4223 4.3205 3.6168 1.3903 2.4639 1.3376 2.5674 2.8254 2.3716 2.7772 2.2294 1.8656 1.4347 1.5469 1.7464 2.4426 1.8039 2.1377 1.1402 5.5066 2.4181 2.6970 2.5746 1.5485 4.4433 1.3134 4.9141 1.0401 5.1742 1.3653 1.8296 4.3569 1.2404 5.2789 7.1745 6.4245 1.4807 3.7168 2.8554 1.5229 1.0553 1.0361 1.1076 1.0989 1.1014 1.0856 1.0899 1.0970 1.0868 1.0970 1.0477 1.0451 1.1012 1.1028</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0026 0.0054 0.0137 0.0240 0.0133 0.0182 0.0454 0.0387 0.1020 0.2345 0.1479 0.0411 0.2003 0.1866 0.2160 0.2020 0.0843 0.0934 0.3113 0.3319 0.1606 0.4084 0.3134 0.6943 0.1607 0.6043 0.4674 1.0020 0.9649 0.6082 1.1780 1.1904 1.1257 1.7684 2.0350 1.5151 0.9012 2.3610 0.7590 0.8699 0.5945 0.5505 1.0260 1.8443 1.6230 0.6931 1.3225 0.7371 1.4301 1.7952 1.6108 1.9624 1.6365 1.3890 1.0905 1.1987 1.4101 2.0799 1.6118 1.9899 1.0758 5.5574 2.4823 2.8434 2.8365 1.7139 5.1127 1.5149 5.8204 1.3079 6.5319 1.7542 2.3675 5.6830 1.6275 7.1459 10.0394 9.2434 2.2710 5.8134 4.5342 2.4436 5.4315 5.4821 5.9288 6.1987 6.2576 6.1786 6.2907 6.3684 6.3581 6.5061 7.6532 7.8980 8.8044 8.9652</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">1.3203 0.1365 1.0197 0.6277 12.1130 0.2186 1.2687 8.2967 3.0015 0.9646 0.7547 0.6877 0.7560 1.6046 0.0276 4.1532 20.5227 117.3801 0.8298 50.4789 130.4339 0.9895 36.2884 2.7254 139.2995 2.8157 15.9997 1.2823 8.3484 19.5247 23.9680 0.1244 1.4691 7.7264 37.7943 6.0318 1.2011 0.4350 71.9968 7.0175 46.0578 21.3992 11.9256 19.0923 6.6318 0.1955 64.7731 0.9814 0.6453 103.8526 36.7348 87.7243 4.1438 8.0542 4.4059 6.9865 55.2594 320.1193 2.4912 121.0343 0.0436 29.5429 16.0152 19.1277 37.7188 17.2376 36.0593 47.5394 63.5633 11.9127 42.2628 197.4165 170.6108 87.7766 4.5901 41.4830 76.1219 119.7556 26.8204 67.6369 414.6423 403.1888 53.7640 33.6397 36.4163 31.6886 36.1851 8.0509 16.4961 39.3589 5.8230 16.4943 93.3234 61.6916 46.1826 22.7275</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">53 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000052734 0.000025138 0.000002003</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000071180 0.000019520 -0.000009605</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000007856 0.000006775 0.000006848</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000002684 0.000020486 0.000000616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000006224 0.000040136 -0.000001056</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000034396 0.000035456 0.000010511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000035323 0.000019533 -0.000003993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000153324 -0.000001935 0.000012052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">0.000007938 -0.000006771 0.000018244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000005317 0.000003471 0.000001165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">-0.000008468 0.000004663 0.000004466</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000003423 0.000016524 0.000000191</array>
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                  </atom>
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                        id="a2"
                        x3="4.490546"
                        y3="-0.438697"
                        z3="-0.20539"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.861893"
                        y3="1.322524"
                        z3="-0.026892"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.016227"
                        y3="-2.868875"
                        z3="-0.09636"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.659324"
                        y3="0.427615"
                        z3="0.110521"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.78396"
                        y3="-0.556493"
                        z3="-0.096046"/>
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                        x3="-1.645283"
                        y3="-1.03544"
                        z3="-0.029426"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.294651"
                        y3="-1.51271"
                        z3="-0.074154"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.427483"
                        y3="0.851487"
                        z3="-0.071159"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.876302"
                        y3="0.411669"
                        z3="-0.005695"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.163912"
                        y3="-0.927849"
                        z3="-0.140833"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.781082"
                        y3="-1.912733"
                        z3="-0.006654"/>
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                        id="a13"
                        x3="1.488664"
                        y3="1.817938"
                        z3="-0.0933"/>
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                        id="a14"
                        x3="3.169483"
                        y3="0.043608"
                        z3="-0.161214"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.240532"
                        y3="0.873409"
                        z3="0.041819"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.341284"
                        y3="-0.003237"
                        z3="0.064553"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.827641"
                        y3="1.438478"
                        z3="-0.136985"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.076618"
                        y3="-1.426285"
                        z3="0.038324"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.58999"
                        y3="0.545665"
                        z3="-0.235957"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.890958"
                        y3="-0.251431"
                        z3="-0.286092"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.492866"
                        y3="-1.972998"
                        z3="-0.161216"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.649905"
                        y3="-3.001399"
                        z3="-0.025392"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.195106"
                        y3="2.871785"
                        z3="-0.073737"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.607459"
                        y3="2.205525"
                        z3="-0.152157"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.928933"
                        y3="-2.115814"
                        z3="0.05464"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.941469"
                        y3="-3.202971"
                        z3="-0.128875"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.756506"
                        y3="-3.562181"
                        z3="-0.079326"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.483466"
                        y3="1.194441"
                        z3="-1.12964"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.545176"
                        y3="1.181844"
                        z3="0.671895"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.867362"
                        y3="1.425243"
                        z3="0.128002"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.423727"
                        y3="-0.240775"
                        z3="0.123376"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.756568"
                        y3="0.435295"
                        z3="-0.311468"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.984197"
                        y3="-0.900132"
                        z3="0.601545"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.922358"
                        y3="-0.888406"
                        z3="-1.186484"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">365.0844699999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14IN3O/c1-2-20-8-3-6-12-10(7-8)14(18)9-4-5-11(17)13(16)15(9)19-12/h3-7H,2,17-18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,12,18,13,11,14,7,6,16,9,15,8,10,1,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:34ION2NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6s7;s3s6;s3s7;s6;s7;s9;s2s11;s1s10;s5s15;s13s14;s12s16;s2;s19;s11;s12;s13;s17;s18;s4;s4;s19;s19;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
