<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000027195</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="-1.7675"
                        y3="2.8415"
                        z3="-0.3972"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.1046"
                        y3="0.2773"
                        z3="1.8271"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.5810"
                        y3="-0.2191"
                        z3="-0.3612"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.7599"
                        y3="-0.1607"
                        z3="0.2526"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.9934"
                        y3="-0.1632"
                        z3="-0.2686"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.3650"
                        y3="-0.0053"
                        z3="0.6486"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.5339"
                        y3="0.9017"
                        z3="-0.2144"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.3166"
                        y3="-1.4352"
                        z3="0.3590"/>
                  <atom elementType="C" id="a9" x3="2.5797" y3="0.1364" z3="0.9492"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.7556"
                        y3="-0.4102"
                        z3="-1.3976"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.8647"
                        y3="0.6891"
                        z3="-0.5752"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.6472"
                        y3="-1.6475"
                        z3="-0.0016"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.9706"
                        y3="0.1912"
                        z3="1.0408"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.1464"
                        y3="-0.3556"
                        z3="-1.3060"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.4212"
                        y3="-0.5854"
                        z3="-0.4687"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.7538"
                        y3="-0.0549"
                        z3="-0.0867"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.2204"
                        y3="-0.4485"
                        z3="-1.2853"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.7257"
                        y3="-2.2726"
                        z3="0.7221"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.0448"
                        y3="0.3390"
                        z3="1.8648"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.2924"
                        y3="-0.6451"
                        z3="-2.3518"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.4886"
                        y3="1.5006"
                        z3="-0.9416"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.0808"
                        y3="-2.6398"
                        z3="0.0814"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.4449"
                        y3="0.4253"
                        z3="1.9895"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.7566"
                        y3="-0.5471"
                        z3="-2.1838"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.4573"
                        y3="-0.7510"
                        z3="-0.7493"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.8367"
                        y3="-0.0123"
                        z3="-0.0155"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <formula concise="C 13 H 10 I 1 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.0496699999998</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/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/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-31608.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=000027195.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000027195</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">127 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">126.9004000 15.9949146 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 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="26">5 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 3 4 4 4 5 5 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">7 6 5 6 17 6 7 8 9 10 11 12 18 13 19 14 20 15 21 15 22 16 23 16 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">2.0937 1.2396 1.4165 1.4001 1.0181 1.4583 1.3949 1.3948 1.3844 1.3844 1.3951 1.3948 1.0873 1.395 1.0796 1.3949 1.0864 1.3948 1.0872 1.3947 1.0861 1.3947 1.0862 1.395 1.0861 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">5 5 6 6 6 7 3 3 9 2 2 3 1 1 4 4 4 12 5 5 13 5 5 14 7 7 15 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">6 17 17 7 8 8 9 10 10 3 4 4 4 11 11 12 18 18 13 19 19 14 20 20 15 21 21 15 22 22 16 23 23 16 24 24 12 25 25 14 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">128.3536 114.9207 116.7253 122.7164 117.2844 119.999 119.2299 119.2486 121.5215 125.35 118.9075 115.7316 122.1235 117.8899 119.9864 120.0053 120.8162 119.1784 119.2439 125.2278 115.5283 119.2361 121.3402 119.4236 120.006 121.3861 118.6079 120.0037 120.01 119.9863 119.9926 120.0798 119.9276 119.998 120.0146 119.9874 119.9995 120.0138 119.9866 120.0078 119.9993 119.9929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">6 6 17 17 5 5 17 17 7 7 8 8 6 6 8 8 6 6 7 7 3 3 10 10 3 3 9 9 1 1 4 4 4 4 18 18 5 5 19 19 5 5 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 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 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">9 10 9 10 2 4 2 4 2 3 2 3 1 11 1 11 12 18 12 18 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 16 23 16 23 16 24 16 24 12 25 12 25 11 25 11 25 14 26 14 26 13 26 13 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">0.0025 179.9626 -179.7526 0.2076 0.0027 -178.7771 179.754 0.9742 89.996 -91.1408 -89.8556 89.0075 0.0354 -179.8601 179.8831 -0.0123 179.8592 -0.0945 0.0033 -179.9504 179.9842 -0.0614 0.0249 179.9793 -179.9751 0.0371 -0.0159 179.9964 -179.8858 0.0824 0.0141 179.9823 0.004 -179.9881 179.9585 -0.0336 -0.0223 179.9832 -179.981 0.0245 0.0042 -179.9926 179.9922 -0.0046 -0.0067 179.9837 -179.9758 0.0147 -0.0023 -179.9928 179.9898 -0.0007 0.0111 -179.9978 -179.9944 -0.0033 -0.0019 -179.9931 179.9948 0.0037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6670 NPrTT= 34021 LenC2= 6076 LenP2D= 20492.</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= 181 RedAO= T EigKep= 8.16D-04 NBF= 181</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181</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 17 out of a maximum of 139</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="72">0.00342 0.01272 0.01500 0.01576 0.01839 0.02009 0.02043 0.02150 0.02155 0.02156 0.02157 0.02157 0.02158 0.02160 0.02161 0.02171 0.02190 0.02215 0.02220 0.02238 0.02277 0.02599 0.05309 0.12745 0.14899 0.15895 0.15950 0.15998 0.15999 0.16002 0.16004 0.16007 0.16029 0.16171 0.21589 0.21868 0.21995 0.22019 0.22475 0.22809 0.23811 0.24533 0.25319 0.26279 0.33121 0.34999 0.35098 0.35197 0.35248 0.35260 0.35266 0.35267 0.35344 0.35410 0.36509 0.38290 0.41983 0.42253 0.42583 0.43763 0.44867 0.44955 0.45355 0.46058 0.46441 0.46566 0.46791 0.47740 0.52828 0.54634 0.59155 0.85448</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.65182140D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00113991 0.00000062</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000044 0.00000026</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="129">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="129">4.11076 2.39949 2.69255 2.62360 1.93447 2.87030 2.68467 2.69264 2.68537 2.68743 2.67380 2.65800 2.06874 2.66775 2.06172 2.66205 2.07482 2.66790 2.06633 2.67065 2.06863 2.67130 2.07075 2.67359 2.07019 2.06949 2.06946 2.24581 2.00647 2.03006 2.23581 1.99621 2.05025 2.15147 2.04141 2.09030 2.16361 2.09607 2.02133 2.15863 2.00731 2.11539 2.12625 2.04329 2.11354 2.07991 2.08485 2.11842 2.09941 2.09150 2.09227 2.09398 2.09549 2.09362 2.08759 2.09386 2.10172 2.11676 2.07470 2.09172 2.09864 2.08602 2.09852 2.09238 2.08363 2.10704 2.08135 2.10216 2.09967 0.03223 -3.10952 3.12764 -0.01410 -0.09413 3.11839 3.09416 0.02350 2.41873 -0.79085 -0.67524 2.39836 -0.04618 -3.11908 3.04652 -0.02638 3.13280 0.00641 0.03345 -3.09295 -3.13963 0.00218 0.00212 -3.13925 3.14075 0.00332 -0.00099 -3.13842 -3.07817 0.04896 0.00035 3.12747 -0.01413 3.13395 3.11165 -0.02345 -0.00217 3.14054 3.13920 -0.00128 -0.00014 -3.14050 3.13729 -0.00308 0.01993 -3.13972 -3.10721 0.01633 -0.01316 -3.13645 3.12192 -0.00137 0.00105 -3.14027 3.14152 0.00020 0.00012 3.14144 3.14048 -0.00139</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="129">-0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00001 0.00006 -0.00003 0.00004 0.00000 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="129">-0.00020 0.00001 -0.00004 0.00003 -0.00001 -0.00007 0.00011 -0.00013 0.00004 0.00001 -0.00003 0.00010 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00006 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00011 0.00002 0.00010 -0.00001 0.00002 -0.00001 0.00000 0.00020 -0.00021 0.00008 0.00003 -0.00013 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00004 0.00006 -0.00002 -0.00004 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00015 -0.00009 -0.00013 -0.00007 -0.00019 -0.00004 -0.00021 -0.00007 -0.00021 -0.00036 -0.00060 -0.00075 -0.00072 -0.00042 -0.00032 -0.00002 0.00029 0.00047 -0.00005 0.00013 0.00024 0.00046 0.00018 0.00039 -0.00015 -0.00011 -0.00008 -0.00005 0.00030 0.00040 0.00002 0.00012 0.00012 0.00023 -0.00007 0.00004 -0.00011 -0.00008 -0.00033 -0.00031 -0.00008 -0.00001 -0.00011 -0.00005 0.00004 0.00011 -0.00006 0.00002 -0.00011 -0.00018 -0.00022 -0.00030 -0.00005 0.00003 -0.00008 0.00000 0.00015 0.00007 0.00008 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="129">-0.00004 -0.00004 -0.00002 0.00011 0.00001 -0.00001 0.00005 -0.00003 0.00005 0.00000 -0.00002 0.00003 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00004 -0.00010 0.00008 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00008 -0.00003 -0.00005 0.00010 -0.00004 -0.00001 0.00004 -0.00003 -0.00002 -0.00004 0.00006 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00005 -0.00001 -0.00003 0.00004 0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00021 -0.00019 -0.00015 -0.00013 0.00007 -0.00037 0.00000 -0.00043 -0.00048 -0.00007 -0.00054 -0.00013 -0.00043 -0.00063 -0.00037 -0.00057 0.00035 0.00009 0.00030 0.00004 -0.00004 -0.00008 -0.00006 -0.00010 -0.00002 -0.00007 -0.00001 -0.00006 0.00021 0.00004 0.00039 0.00022 0.00015 -0.00016 0.00041 0.00010 0.00005 -0.00004 0.00009 0.00000 0.00009 -0.00008 0.00013 -0.00004 0.00007 -0.00010 0.00024 0.00007 -0.00034 -0.00016 -0.00002 0.00015 0.00003 -0.00008 0.00012 0.00001 -0.00010 0.00001 0.00007 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="129">-0.00024 -0.00002 -0.00005 0.00014 0.00000 -0.00007 0.00016 -0.00016 0.00009 0.00001 -0.00005 0.00014 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00009 0.00001 -0.00008 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00021 0.00010 0.00012 -0.00003 0.00004 -0.00001 -0.00002 0.00028 -0.00024 0.00003 0.00013 -0.00017 -0.00002 0.00007 -0.00005 -0.00002 -0.00007 0.00009 0.00001 -0.00006 0.00005 0.00008 0.00002 -0.00010 -0.00004 0.00000 0.00005 0.00001 0.00003 -0.00004 -0.00001 0.00004 -0.00002 0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00036 -0.00028 -0.00027 -0.00019 -0.00012 -0.00041 -0.00021 -0.00050 -0.00069 -0.00043 -0.00114 -0.00088 -0.00115 -0.00105 -0.00069 -0.00058 0.00064 0.00057 0.00025 0.00017 0.00020 0.00038 0.00012 0.00030 -0.00017 -0.00018 -0.00009 -0.00010 0.00051 0.00044 0.00041 0.00034 0.00027 0.00007 0.00034 0.00014 -0.00006 -0.00013 -0.00024 -0.00031 0.00001 -0.00009 0.00002 -0.00008 0.00011 0.00002 0.00018 0.00009 -0.00045 -0.00035 -0.00025 -0.00015 -0.00002 -0.00005 0.00004 0.00001 0.00005 0.00008 0.00015 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="129">4.11052 2.39947 2.69250 2.62374 1.93446 2.87022 2.68483 2.69248 2.68547 2.68745 2.67375 2.65814 2.06874 2.66771 2.06174 2.66205 2.07483 2.66798 2.06635 2.67057 2.06863 2.67134 2.07076 2.67359 2.07019 2.06950 2.06947 2.24584 2.00648 2.03003 2.23561 1.99631 2.05037 2.15144 2.04145 2.09029 2.16359 2.09635 2.02109 2.15866 2.00744 2.11522 2.12623 2.04336 2.11349 2.07989 2.08478 2.11851 2.09942 2.09143 2.09232 2.09406 2.09551 2.09352 2.08754 2.09386 2.10177 2.11677 2.07473 2.09168 2.09863 2.08606 2.09850 2.09239 2.08358 2.10707 2.08136 2.10216 2.09966 0.03186 -3.10980 3.12736 -0.01430 -0.09426 3.11798 3.09395 0.02301 2.41804 -0.79128 -0.67638 2.39748 -0.04734 -3.12013 3.04583 -0.02696 3.13344 0.00698 0.03369 -3.09277 -3.13943 0.00256 0.00223 -3.13896 3.14058 0.00314 -0.00108 -3.13852 -3.07766 0.04940 0.00077 3.12782 -0.01387 3.13401 3.11200 -0.02331 -0.00223 3.14041 3.13896 -0.00159 -0.00013 -3.14060 3.13731 -0.00316 0.02004 -3.13970 -3.10702 0.01642 -0.01360 -3.13680 3.12167 -0.00152 0.00103 -3.14033 3.14156 0.00021 0.00017 3.14152 3.14063 -0.00120</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">0.000060 0.000013 0.006474 0.001140</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">-8.121185e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 3 4 4 4 5 5 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">7 6 5 6 17 6 7 8 9 10 11 12 18 13 19 14 20 15 21 15 22 16 23 16 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">2.1753 1.2698 1.4248 1.3884 1.0237 1.5189 1.4207 1.4249 1.421 1.4221 1.4149 1.4066 1.0947 1.4117 1.091 1.4087 1.0979 1.4118 1.0935 1.4132 1.0947 1.4136 1.0958 1.4148 1.0955 1.0951 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">5 5 6 6 6 7 3 3 9 2 2 3 1 1 4 4 4 12 5 5 13 5 5 14 7 7 15 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">6 17 17 7 8 8 9 10 10 3 4 4 4 11 11 12 18 18 13 19 19 14 20 20 15 21 21 15 22 22 16 23 23 16 24 24 12 25 25 14 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">128.6757 114.9621 116.314 128.1027 114.3742 117.4706 123.2702 116.9644 119.7654 123.9658 120.096 115.8137 123.6805 115.0106 121.2028 121.8249 117.072 121.0972 119.1703 119.4531 121.3766 120.2872 119.8339 119.8785 119.9763 120.0629 119.9556 119.6099 119.9693 120.4197 121.2814 118.8716 119.8469 120.243 119.5203 120.2366 119.8843 119.3831 120.7244 119.2526 120.445 120.3024</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">6 6 17 17 5 5 17 17 7 7 8 8 6 6 8 8 6 6 7 7 3 3 10 10 3 3 9 9 1 1 4 4 4 4 18 18 5 5 19 19 5 5 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 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 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">9 10 9 10 2 4 2 4 2 3 2 3 1 11 1 11 12 18 12 18 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 16 23 16 23 16 24 16 24 12 25 12 25 11 25 11 25 14 26 14 26 13 26 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">1.8465 -178.1622 179.2006 -0.8081 -5.3935 178.6707 177.2826 1.3467 138.5831 -45.3126 -38.6883 137.416 -2.6461 -178.71 174.5525 -1.5114 179.4964 0.3674 1.9163 -177.2127 -179.8875 0.1251 0.1213 -179.866 179.9516 0.1903 -0.0568 -179.8181 -176.3659 2.805 0.0203 179.1911 -0.8097 179.562 178.2846 -1.3438 -0.1242 179.9396 179.8628 -0.0734 -0.008 -179.9376 179.7532 -0.1764 1.142 -179.8925 -178.0298 0.9358 -0.7539 -179.7054 178.8727 -0.0787 0.0602 -179.9243 179.9957 0.0112 0.0069 179.9915 179.936</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>
                  </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="-1.7675"
                                 y3="2.8415"
                                 z3="-0.3972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.1046"
                                 y3="0.2773"
                                 z3="1.8271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.5810"
                                 y3="-0.2191"
                                 z3="-0.3612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.7599"
                                 y3="-0.1607"
                                 z3="0.2526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.9934"
                                 y3="-0.1632"
                                 z3="-0.2686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.3650"
                                 y3="-0.0053"
                                 z3="0.6486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.5339"
                                 y3="0.9017"
                                 z3="-0.2144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.3166"
                                 y3="-1.4352"
                                 z3="0.3590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.5797" y3="0.1364" z3="0.9492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.7556"
                                 y3="-0.4102"
                                 z3="-1.3976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.8647"
                                 y3="0.6891"
                                 z3="-0.5752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.6472"
                                 y3="-1.6475"
                                 z3="-0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.9706"
                                 y3="0.1912"
                                 z3="1.0408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.1464"
                                 y3="-0.3556"
                                 z3="-1.3060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.4212"
                                 y3="-0.5854"
                                 z3="-0.4687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.7538"
                                 y3="-0.0549"
                                 z3="-0.0867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.2204"
                                 y3="-0.4485"
                                 z3="-1.2853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.7257"
                                 y3="-2.2726"
                                 z3="0.7221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.0448"
                                 y3="0.3390"
                                 z3="1.8648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.2924"
                                 y3="-0.6451"
                                 z3="-2.3518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.4886"
                                 y3="1.5006"
                                 z3="-0.9416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.0808"
                                 y3="-2.6398"
                                 z3="0.0814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.4449"
                                 y3="0.4253"
                                 z3="1.9895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.7566"
                                 y3="-0.5471"
                                 z3="-2.1838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.4573"
                                 y3="-0.7510"
                                 z3="-0.7493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.8367"
                                 y3="-0.0123"
                                 z3="-0.0155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 10 I 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.0496699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.779930 0.000000 3.857981 2.346299 0.000000 3.071726 2.326137 2.420738 0.000000 4.815509 2.997933 1.416536 3.789316 0.000000 3.341403 1.239570 1.400115 1.458325 2.535397 0.000000 2.093707 3.234053 3.313660 1.394940 4.651171 2.504305 0.000000 4.377615 3.159259 3.223922 1.394843 4.537396 2.436642 2.416011 0.000000 5.294196 2.827725 2.416264 4.405184 1.384393 2.963393 5.299864 5.176100 0.000000 5.659751 4.364870 2.416512 4.814058 1.384413 3.753535 5.576724 5.464749 2.416026 0.000000 3.010441 4.480957 4.542562 2.416112 5.927711 3.771973 1.395136 2.789623 6.645266 6.761152 0.000000 4.882714 4.427077 4.477423 2.416008 5.838733 3.727253 2.789828 1.394848 6.546801 6.669001 2.415786 0.000000 6.482108 4.151257 3.690981 5.795147 2.397801 4.357736 6.662496 6.529848 1.394990 2.789929 8.015690 7.905586 0.000000 6.783921 5.318635 3.690983 6.111596 2.397629 4.929087 6.884679 6.760779 2.789720 1.394882 8.111917 8.006914 2.416064 0.000000 4.334845 4.964674 5.016746 2.789832 6.431593 4.247074 2.416203 2.415903 7.179418 7.238785 1.394771 1.394745 8.561776 8.611484 0.000000 7.142331 5.232307 4.185041 6.523389 2.768506 5.171580 7.351324 7.217647 2.415863 2.416092 8.664336 8.551048 1.394713 1.395008 9.198260 0.000000 3.945196 3.212389 1.018144 2.523797 2.063639 2.068596 3.249005 3.180199 3.301726 2.537975 4.299583 4.247801 4.459143 3.927154 4.714873 4.705665 0.000000 5.235322 3.217294 3.272807 2.163729 4.388936 2.645289 3.406817 1.087310 4.938757 5.295631 3.876851 2.146312 6.214476 6.501510 3.395640 6.896105 3.338308 0.000000 5.090460 2.150616 2.721996 4.162287 2.192314 2.721180 5.060059 4.943382 1.079578 3.421957 6.402996 6.310982 2.099887 3.866932 6.936057 3.361873 3.724476 4.726826 0.000000 5.697335 4.905062 2.659484 4.841351 2.159016 4.058758 5.500386 5.405143 3.404392 1.086384 6.545707 6.465841 3.876272 2.148214 6.972952 3.396690 2.338644 5.314390 4.336989 0.000000 3.082007 5.327440 5.384708 3.410548 6.725882 4.669106 2.169874 3.876605 7.442918 7.505833 1.087213 3.391473 8.786495 8.839768 2.139994 9.411291 5.108013 4.963724 7.204895 7.250838 0.000000 5.968674 5.231358 5.271438 3.400268 6.569015 4.590150 3.875902 2.154188 7.267917 7.341316 3.399911 1.086074 8.588367 8.650391 2.153843 9.206526 5.016970 2.468163 7.041075 7.107529 4.284360 0.000000 7.080132 4.554803 4.568453 6.469912 3.384553 5.011843 7.334015 7.199852 2.155147 3.876112 8.700387 8.587378 1.086184 3.399886 9.255917 2.153281 5.416109 6.852829 2.404886 4.962449 9.463352 9.258685 0.000000 7.565608 6.355959 4.567832 6.967792 3.383880 5.877655 7.689535 7.568666 3.875791 2.154264 8.856783 8.751956 3.400136 1.086070 9.336758 2.154088 4.625379 7.310391 4.952797 2.471864 9.550385 9.360030 4.296411 0.000000 5.161846 6.028817 6.074093 3.875955 7.489293 5.333077 3.400559 3.400067 8.262309 8.245494 2.154199 2.153887 9.642484 9.627944 1.086123 10.256225 5.710961 4.290119 8.018923 7.914359 2.458671 2.480399 10.341096 10.316158 0.000000 8.131035 6.227206 5.271115 7.602778 3.854580 6.237160 8.422702 8.284998 3.400119 3.400250 9.742812 9.623847 2.153952 2.154149 10.283888 1.086074 5.774555 7.927352 4.247051 4.291945 10.476562 10.260115 2.479642 2.480756 11.341895 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5771896 0.2158893 0.1749080</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  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="181">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="181">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="181">1.03555 0.96800 1.03258 0.75262 1.06054 0.75922 0.34960 0.83446 0.02932 0.01592 0.02973 1.13249 0.85919 0.97411 0.85472 1.32019 1.01509 1.05739 0.41994 0.35861 0.21371 1.15915 0.83107 0.82565 0.74573 0.97508 1.14865 0.99658 0.11971 0.46913 0.17292 1.17424 0.81378 0.75727 0.37638 0.92153 0.91844 0.81586 -0.04539 -0.26172 0.14543 1.17434 0.81404 0.77057 0.24745 0.81520 0.82800 0.96504 -0.12316 0.17038 -0.18028 1.17442 0.81388 0.78666 0.27247 0.91680 0.76224 0.85422 0.09799 0.17046 0.08341 1.17444 0.81384 0.73748 0.75488 0.91641 0.81858 0.83115 0.16832 0.05589 0.28305 1.17436 0.81399 0.75568 0.52490 0.92234 0.92159 0.78684 0.09725 0.13521 0.22788 1.17428 0.81406 0.75263 0.52898 0.94258 0.77629 0.94148 0.02789 0.22219 0.15395 1.17428 0.81410 0.74745 0.52625 0.93284 0.80812 0.91958 0.12739 0.25327 0.14944 1.17437 0.81404 0.75842 0.49217 0.90357 0.93747 0.78824 0.01446 0.07220 0.20708 1.17438 0.81413 0.75686 0.50348 0.91037 0.93926 0.77604 0.01034 0.13434 0.20439 1.17439 0.81407 0.75599 0.52846 0.93162 0.75736 0.93270 0.00892 0.23773 0.10999 1.17438 0.81413 0.75731 0.50072 0.92371 0.76737 0.93278 0.00732 0.23012 0.09962 1.17439 0.81413 0.75873 0.50754 0.93433 0.90998 0.77892 0.16262 -0.02602 0.21239 1.17437 0.81415 0.75497 0.51022 0.94557 0.77516 0.90941 0.15582 0.23004 -0.01804 0.49737 0.18570 0.51730 0.21978 0.51033 0.17350 0.51962 0.24923 0.51693 0.22667 0.51921 0.23853 0.52038 0.24480 0.52018 0.24758 0.51864 0.23699 0.52031 0.24635</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8624 -2.1754 -3.3626</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0967</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.5709 -104.9276 -108.4634</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.4527 2.9242 -0.1297</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.0831 -4.2737 -7.8095 4.4527 2.9242 -0.1297</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">53.6644 -116.7014 6.4901 1.9852 -51.5461 -7.3984 50.3402 -44.8819 8.1526 11.4586</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4664.4709 -1276.8017 -559.7255 267.2037 54.6718 251.5502 21.7127 -45.5858 59.5442 -1142.9603 -953.5995 -336.1372 31.8151 -11.1893 64.0381</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="-1.393253"
                                 y3="2.30546"
                                 z3="-1.577155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.06603"
                                 y3="-0.580071"
                                 z3="1.875535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.616999"
                                 y3="-0.15326"
                                 z3="-0.329216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.785187"
                                 y3="-0.319431"
                                 z3="0.19324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.034451"
                                 y3="-0.09426"
                                 z3="-0.196889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.339914"
                                 y3="-0.33498"
                                 z3="0.660134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.408352"
                                 y3="0.593466"
                                 z3="-0.699274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.604413"
                                 y3="-1.325295"
                                 z3="0.782644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.709233"
                                 y3="-0.259614"
                                 z3="1.042739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.783439"
                                 y3="0.143098"
                                 z3="-1.382271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.783364"
                                 y3="0.486584"
                                 z3="-1.015339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.9704"
                                 y3="-1.446656"
                                 z3="0.470002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.118454"
                                 y3="-0.182135"
                                 z3="1.074748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.189344"
                                 y3="0.215914"
                                 z3="-1.331711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.561629"
                                 y3="-0.541141"
                                 z3="-0.439809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.867489"
                                 y3="0.053574"
                                 z3="-0.100681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.265183"
                                 y3="-0.004032"
                                 z3="-1.278883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.127967"
                                 y3="-1.995814"
                                 z3="1.505024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.129723"
                                 y3="-0.443664"
                                 z3="1.948613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.263064"
                                 y3="0.274001"
                                 z3="-2.340167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.246962"
                                 y3="1.207399"
                                 z3="-1.694419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.569931"
                                 y3="-2.235438"
                                 z3="0.935507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.633712"
                                 y3="-0.309375"
                                 z3="2.033438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.753759"
                                 y3="0.400313"
                                 z3="-2.252332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.624557"
                                 y3="-0.615902"
                                 z3="-0.692599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.960407"
                                 y3="0.109857"
                                 z3="-0.060279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 10 I 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.0496699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.691362 0.000000 3.412297 2.347259 0.000000 3.190292 2.419412 2.463955 0.000000 4.406012 2.990481 1.424837 3.846107 0.000000 3.617583 1.269756 1.388351 1.518896 2.535753 0.000000 2.175322 3.673323 3.138040 1.420668 4.523700 2.643566 0.000000 4.496437 2.862369 3.603803 1.424883 4.898366 2.474609 2.432317 0.000000 5.502167 2.915189 2.504199 4.574390 1.421039 3.073982 5.472846 5.425694 0.000000 4.707287 4.388137 2.426976 4.854741 1.422129 3.762354 5.255856 5.989322 2.459340 0.000000 3.055582 4.828403 4.499262 2.470432 5.903745 3.916570 1.414913 2.811685 6.851738 6.586010 0.000000 4.991084 4.239174 4.832790 2.474347 6.191281 3.801632 2.822995 1.406554 6.808421 7.181405 2.445126 0.000000 6.603002 4.278963 3.772550 5.970669 2.442919 4.480214 6.807931 6.825620 1.411712 2.815135 8.200877 8.209403 0.000000 5.965890 5.387785 3.728664 6.189272 2.455116 4.978464 6.638684 7.280175 2.838110 1.408697 7.983572 8.520078 2.440187 0.000000 4.408549 5.056950 5.194312 2.856315 6.615662 4.367523 2.447704 2.437208 7.425809 7.436831 1.411790 1.413247 8.818538 8.828825 0.000000 6.815267 5.352247 4.261651 6.669604 2.838524 5.277012 7.320360 7.649239 2.462430 2.448214 8.709842 8.982464 1.413593 1.414804 9.453939 0.000000 2.858870 3.223643 1.023675 2.543745 2.075851 2.058022 2.800133 3.772295 3.380626 2.524668 4.086673 4.804158 4.518738 3.930675 4.928555 4.751073 0.000000 5.342339 2.528476 3.780778 2.156046 4.882431 2.582507 3.412025 1.094728 5.160097 6.085501 3.905748 2.183438 6.518615 7.269609 3.438191 7.464227 4.176661 0.000000 5.692107 2.201199 2.749758 4.292236 2.175854 2.787668 5.355471 4.954674 1.091016 3.444767 6.679444 6.356397 2.187942 3.929072 7.105508 3.455751 3.753200 4.553445 0.000000 4.251785 4.891448 2.633630 4.812343 2.186669 4.018477 4.961524 6.000169 3.453674 1.097949 6.193517 7.050801 3.913078 2.175066 7.131077 3.441935 2.279288 6.262484 4.350455 0.000000 3.059925 5.780987 5.231949 3.457571 6.587340 4.815379 2.178924 3.904913 7.617927 7.117353 1.093457 3.435872 8.920722 8.502109 2.174961 9.324405 4.690383 4.998714 7.527270 6.608227 0.000000 6.084777 4.889685 5.730553 3.460758 7.034545 4.645494 3.917605 2.171403 7.543316 8.068555 3.440042 1.094672 8.928801 9.374129 2.182247 9.766174 5.767237 2.518920 7.008723 7.982302 4.344415 0.000000 7.496536 4.710179 4.662670 6.677477 3.431733 5.159804 7.607464 7.415324 2.165082 3.910922 8.987534 8.818644 1.095795 3.434766 9.524966 2.177349 5.490788 6.988820 2.509022 5.008864 9.750071 9.466901 0.000000 6.470797 6.421122 4.595389 7.018309 3.444428 5.913427 7.331108 8.144415 3.933584 2.169176 8.626707 9.323806 3.436906 1.095495 9.536668 2.182376 4.610684 8.198615 5.024520 2.495442 9.054039 10.200034 4.345790 0.000000 5.217348 6.123219 6.269219 3.951375 7.692739 5.462257 3.436071 3.435236 8.520000 8.470308 2.170167 2.185871 9.911505 9.869804 1.095129 10.530033 5.950391 4.354290 8.193565 8.106847 2.495163 2.527026 10.618725 10.543951 0.000000 7.822909 6.367206 5.356637 7.761622 3.933631 6.356958 8.407040 8.725040 3.453011 3.441204 9.797711 10.066025 2.183194 2.182762 10.548985 1.095111 5.825250 8.503282 4.360754 4.346858 10.395450 10.834206 2.513867 2.519019 11.624884 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5495545 0.2282478 0.1704872</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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6670 NPrTT= 34021 LenC2= 6035 LenP2D= 20285.</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= 181 RedAO= T EigKep= 8.72D-04 NBF= 181</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181</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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26.</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">-641.669355445974</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.516634773090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.152720672883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.797118123103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.280483350012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.875211518588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078093395485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.939442438215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064230919627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.945124323291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005681885076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.946113193347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000988870055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.946232871567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119678220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.946245930489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013058922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.946247631152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001700663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.946247718860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.946247730605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.946247731030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.946247731139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.946247731144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.946247731143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-641.946247731</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.317291171033e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.370662688681e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.156339966500e+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=138788768.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      119419 IEndB=      119419 NGot=  4160749568 MDV=  4024974994</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4024974994 LenY=  4024941792</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=  16471 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">-3.39276251e-01 -8.55863271e-01 -1.32295444e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">53 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008371749 0.016847479 -0.001417027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013476119 0.008450966 0.037826265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008650998 -0.002450486 -0.001892198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003280813 -0.002835256 -0.013365258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033923174 0.001994650 0.009807735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020825966 -0.000733380 -0.020471950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006583777 0.000798517 -0.002024505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004931073 -0.012615293 0.000793741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020395407 0.007152419 0.028721962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008012055 -0.004331626 -0.018815754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011403384 0.008097606 -0.004270890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004620470 -0.011851964 0.002145999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004933053 0.000487253 0.001800216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004241202 -0.002049366 -0.008934985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009110202 -0.003472800 -0.002279291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016995867 0.000713592 0.001380869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005285111 -0.000351146 -0.003014861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005262723 -0.002194141 0.002145891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012753463 -0.000154239 -0.000073723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004649992 -0.001325260 -0.005761344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000793753 0.005138046 -0.001228856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002274991 -0.005758804 0.000668339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001828004 0.001392075 0.005651092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003084082 -0.001174587 -0.005404643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005878791 0.000083778 -0.001851250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006713764 0.000141966 -0.000135574</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037826265</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010006466</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">-641.962543544405</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962625003840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081459435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962624862382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000141458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962625309256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000446874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962625415094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962625439334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962625440557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962625440611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962625440629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962625440646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-641.962625441</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.307442300388e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.340169816943e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.141639704189e+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=138788768.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      119419 IEndB=      119419 NGot=  4160749568 MDV=  4024974994</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4024974994 LenY=  4024941792</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=  16471 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="181">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="181">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="181">-18.746210 -14.051110 -10.018522 -9.977399 -9.959054 -9.948093 -9.935413 -9.932925 -9.929510 -9.928060 -9.913761 -9.911835 -9.907809 -9.905984 -9.901962 -0.960442 -0.871709 -0.807572 -0.774031 -0.718732 -0.711033 -0.681584 -0.678122 -0.646707 -0.602251 -0.570331 -0.563066 -0.555258 -0.520801 -0.499326 -0.479808 -0.447592 -0.442908 -0.429763 -0.407122 -0.397910 -0.392308 -0.389184 -0.379728 -0.378037 -0.363444 -0.355021 -0.336178 -0.327613 -0.321997 -0.317823 -0.306612 -0.279475 -0.275195 -0.252730 -0.248938 -0.230620 -0.229079 -0.213292 -0.200246 -0.086955 -0.085247 -0.062963 -0.040832 -0.039818 -0.000119 0.025950 0.037572 0.040877 0.072157 0.077063 0.100332 0.102104 0.104545 0.121072 0.123263 0.131701 0.136233 0.147929 0.156893 0.163524 0.170526 0.185981 0.188106 0.205437 0.218897 0.221931 0.236361 0.248815 0.256846 0.267651 0.270851 0.273542 0.287422 0.289043 0.296087 0.315733 0.323753 0.327787 0.334203 0.340212 0.342090 0.347640 0.354447 0.367909 0.369254 0.374425 0.376476 0.388665 0.391676 0.392339 0.397223 0.403846 0.409206 0.417391 0.423165 0.426738 0.436174 0.450795 0.457135 0.464067 0.475382 0.487571 0.490407 0.506006 0.525587 0.554821 0.565878 0.591599 0.598480 0.607806 0.618523 0.621212 0.633133 0.657032 0.666260 0.700999 0.705327 0.725054 0.747416 0.783440 0.813456 0.844679 0.861263 0.881050 0.903952 0.906591 0.911191 0.923135 0.952135 0.964055 0.978049 1.011153 1.019940 1.046379 1.088067 1.104454 1.121439 1.127030 1.132219 1.170453 1.193945 1.216320 1.272944 1.279464 1.343809 1.412432 1.452459 1.487825 1.709487 13.230237 22.252644 22.311303 22.490675 22.539991 22.541991 22.554778 22.578200 22.630036 22.638797 22.654956 22.674853 22.756010 22.768140 31.496903 41.555201</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="181">29.117182 22.044240 15.956603 15.957188 15.957169 15.953889 15.955000 15.955932 15.954429 15.955637 15.954750 15.956107 15.955797 15.956199 15.954547 2.436425 2.121725 1.491519 1.548805 1.524285 1.495160 1.645092 1.649381 0.875921 1.641935 1.442834 1.443932 1.533469 1.590841 1.315762 1.175479 1.312477 1.336284 1.396534 1.317547 1.440131 1.297495 1.256579 1.261566 1.254140 1.938023 1.080980 1.476660 1.194362 1.447441 1.236501 1.371925 0.957266 1.356929 1.235489 0.763754 0.919598 1.117033 2.347185 1.538979 1.406970 1.569790 1.396570 1.445933 1.508674 1.935898 0.489398 0.286047 0.300967 1.486823 1.389875 1.337465 1.613826 1.492409 1.191836 1.251090 1.151434 1.215648 1.315263 1.882167 1.507268 1.431024 1.182624 1.747760 1.023472 1.193143 1.032524 1.329940 1.440831 1.249127 1.390331 1.510423 1.332082 1.419158 1.436083 1.721256 1.694015 1.467830 1.390672 1.506634 1.568804 1.772383 1.807160 1.613178 2.085870 1.538226 1.678214 1.565782 1.639761 1.737914 1.798029 1.670748 1.726748 1.681088 2.052150 1.978915 2.115420 2.262006 2.123020 1.721718 1.906041 1.768731 1.885753 1.964012 1.910481 2.824816 2.052004 2.243224 2.112582 3.176847 2.171818 1.961820 3.268072 1.744228 2.093639 2.706185 2.172239 2.997288 2.368866 2.016563 1.874001 2.527435 2.792014 2.439219 2.856053 2.731554 2.867982 2.880693 2.752634 2.901813 2.921773 2.823831 2.740879 2.976868 2.727737 2.901213 2.772545 2.631322 2.176388 2.651338 2.852741 2.574428 2.402267 2.662265 2.717623 2.856519 3.553896 2.879520 3.230682 5.078910 2.891894 57.404173 57.407475 57.404918 57.400969 57.408057 57.405431 57.382930 57.391474 57.389139 57.385283 57.395619 57.380681 57.381240 80.069653 105.844535</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.307442300388D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2780.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-30T06:47:46.000+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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">I O N C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.132456 -0.205447 -0.443678 0.384195 0.518429 0.067470 -0.554021 -0.360033 -0.334333 -0.452708 -0.162007 -0.223581 -0.251227 -0.207460 -0.226995 -0.251672 0.316939 0.262921 0.316162 0.231154 0.256405 0.242253 0.234822 0.232241 0.244373 0.233342</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="50">-9.94809 -9.93541 -9.93293 -9.92951 -9.92806 -9.91376 -9.91184 -9.90781 -9.90598 -9.90196 -0.96044 -0.87171 -0.80757 -0.77403 -0.71873 -0.71103 -0.68158 -0.67812 -0.64671 -0.60225 -0.57033 -0.56307 -0.55526 -0.52080 -0.49933 -0.47981 -0.44759 -0.44291 -0.42976 -0.40712 -0.39791 -0.39231 -0.38918 -0.37973 -0.37804 -0.36344 -0.35502 -0.33618 -0.32761 -0.32200 -0.31782 -0.30661 -0.27948 -0.27520 -0.25273 -0.24894 -0.23062 -0.22908 -0.21329 -0.20025</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.08695 -0.08525 -0.06296 -0.04083 -0.03982 -0.00012 0.02595 0.03757 0.04088 0.07216 0.07706 0.10033 0.10210 0.10454 0.12107 0.12326 0.13170 0.13623 0.14793 0.15689 0.16352 0.17053 0.18598 0.18811 0.20544 0.21890 0.22193 0.23636 0.24881 0.25685 0.26765 0.27085 0.27354 0.28742 0.28904 0.29609 0.31573 0.32375 0.32779 0.33420 0.34021 0.34209 0.34764 0.35445 0.36791 0.36925 0.37442 0.37648 0.38867 0.39168 0.39234 0.39722 0.40385 0.40921 0.41739 0.42317 0.42674 0.43617 0.45079 0.45713 0.46407 0.47538 0.48757 0.49041 0.50601 0.52559 0.55482 0.56588 0.59160 0.59848 0.60781 0.61852 0.62121 0.63313 0.65703 0.66626 0.70100 0.70533 0.72505 0.74742 0.78344 0.81346 0.84468 0.86126 0.88105 0.90395 0.90659 0.91119 0.92314 0.95213 0.96405 0.97805 1.01115 1.01994 1.04638 1.08807 1.10445 1.12144 1.12703 1.13222 1.17045 1.19394 1.21632 1.27294 1.27946 1.34381 1.41243 1.45246 1.48783 1.70949 13.23024 22.25264 22.31130 22.49067 22.53999 22.54199 22.55478 22.57820 22.63004 22.63880 22.65496 22.67485 22.75601 22.76814 31.49690 41.55520</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="181">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="181">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="181">-18.74621 -14.05111 -10.01852 -9.97740 -9.95905 -9.94809 -9.93541 -9.93293 -9.92951 -9.92806 -9.91376 -9.91184 -9.90781 -9.90598 -9.90196 -0.96044 -0.87171 -0.80757 -0.77403 -0.71873 -0.71103 -0.68158 -0.67812 -0.64671 -0.60225 -0.57033 -0.56307 -0.55526 -0.52080 -0.49933 -0.47981 -0.44759 -0.44291 -0.42976 -0.40712 -0.39791 -0.39231 -0.38918 -0.37973 -0.37804 -0.36344 -0.35502 -0.33618 -0.32761 -0.32200 -0.31782 -0.30661 -0.27948 -0.27520 -0.25273 -0.24894 -0.23062 -0.22908 -0.21329 -0.20025 -0.08695 -0.08525 -0.06296 -0.04083 -0.03982 -0.00012 0.02595 0.03757 0.04088 0.07216 0.07706 0.10033 0.10210 0.10454 0.12107 0.12326 0.13170 0.13623 0.14793 0.15689 0.16352 0.17053 0.18598 0.18811 0.20544 0.21890 0.22193 0.23636 0.24881 0.25685 0.26765 0.27085 0.27354 0.28742 0.28904 0.29609 0.31573 0.32375 0.32779 0.33420 0.34021 0.34209 0.34764 0.35445 0.36791 0.36925 0.37442 0.37648 0.38867 0.39168 0.39234 0.39722 0.40385 0.40921 0.41739 0.42317 0.42674 0.43617 0.45079 0.45713 0.46407 0.47538 0.48757 0.49041 0.50601 0.52559 0.55482 0.56588 0.59160 0.59848 0.60781 0.61852 0.62121 0.63313 0.65703 0.66626 0.70100 0.70533 0.72505 0.74742 0.78344 0.81346 0.84468 0.86126 0.88105 0.90395 0.90659 0.91119 0.92314 0.95213 0.96405 0.97805 1.01115 1.01994 1.04638 1.08807 1.10445 1.12144 1.12703 1.13222 1.17045 1.19394 1.21632 1.27294 1.27946 1.34381 1.41243 1.45246 1.48783 1.70949 13.23024 22.25264 22.31130 22.49067 22.53999 22.54199 22.55478 22.57820 22.63004 22.63880 22.65496 22.67485 22.75601 22.76814 31.49690 41.55520</array>
                        <matrix cols="181"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="181">-0.00001 0.00004 -0.00006 0.00019 0.00000 -0.00004 -0.00004 -0.00007 -0.00008 -0.00007 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00319 0.00935 0.05322 -0.00186 -0.13353 -0.15786 -0.04163 -0.03564 0.42962 -0.08823 -0.04064 -0.11427 0.08884 -0.02908 0.08648 -0.06299 0.04715 -0.00167 -0.03461 0.03710 -0.00702 -0.03322 -0.05943 -0.06325 -0.04445 -0.00731 0.00440 -0.02435 0.01326 -0.00082 0.04421 0.00202 -0.00553 0.00196 0.00055 0.00017 0.00479 -0.00040 -0.00768 -0.00310 -0.13750 -0.09816 0.01569 -0.01323 -0.01692 -0.01208 0.00276 0.02035 -0.00254 -0.02490 -0.05480 0.00287 -0.01692 -0.01507 -0.02721 0.02151 -0.00877 0.00485 -0.00960 0.00795 -0.01311 -0.01933 0.00964 -0.02937 -0.03614 0.02001 0.02251 0.09501 -0.02077 0.02059 -0.00298 0.03804 -0.00546 0.02603 -0.01756 -0.01190 0.02834 -0.04567 -0.00652 -0.01236 0.02009 0.06595 0.01590 -0.03930 -0.02701 -0.01905 -0.00697 0.02482 0.00063 -0.04351 0.00046 0.02664 0.00504 0.02520 -0.06119 -0.11881 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                               size="181">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="181">1.03816 0.96222 1.00277 0.82525 1.00123 0.73695 0.50106 0.76188 0.02402 0.01544 0.02490 1.13252 0.85918 0.97267 0.86975 1.31049 1.02552 1.04012 0.43229 0.37974 0.23042 1.15915 0.83108 0.82532 0.74750 0.97139 1.15079 0.99682 0.13368 0.46917 0.15982 1.17436 0.81387 0.75238 0.47810 0.90086 0.86365 0.83652 -0.01973 -0.11392 0.00008 1.17440 0.81412 0.76710 0.30329 0.80296 0.81200 0.95330 -0.11530 0.18683 -0.19342 1.17449 0.81398 0.78490 0.28399 0.89333 0.75842 0.84577 0.09317 0.17955 0.05966 1.17455 0.81384 0.74082 0.73572 0.88649 0.79364 0.82880 0.17448 0.12968 0.21322 1.17442 0.81399 0.75836 0.55572 0.91395 0.85626 0.82892 0.04691 0.18744 0.19526 1.17436 0.81409 0.75296 0.54904 0.92698 0.76719 0.92912 0.03887 0.23408 0.15659 1.17434 0.81411 0.74808 0.55169 0.92376 0.79363 0.90872 0.12323 0.25823 0.14083 1.17441 0.81408 0.75913 0.50483 0.88917 0.87955 0.83961 -0.03362 0.13277 0.19656 1.17441 0.81415 0.75599 0.52692 0.91428 0.86867 0.82591 0.04009 0.15464 0.15111 1.17442 0.81412 0.75603 0.53465 0.91891 0.75168 0.93081 0.00301 0.24067 0.09142 1.17442 0.81416 0.75684 0.51478 0.91478 0.75908 0.92996 0.00555 0.24054 0.09123 1.17444 0.81415 0.76013 0.52134 0.93308 0.84709 0.81769 0.15736 0.06314 0.12806 1.17441 0.81419 0.75435 0.52867 0.93746 0.76686 0.90231 0.14952 0.24158 -0.01702 0.49244 0.19249 0.50978 0.21257 0.50581 0.18650 0.51510 0.26290 0.51316 0.23373 0.51426 0.24551 0.51559 0.25684 0.51590 0.25704 0.51410 0.24487 0.51561 0.25489</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">I O N C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.106133 -0.252693 -0.444735 0.313844 0.494726 0.112738 -0.491264 -0.331225 -0.343273 -0.436631 -0.156489 -0.226174 -0.215721 -0.201350 -0.216466 -0.252325 0.315073 0.277650 0.307686 0.221998 0.253110 0.240230 0.227569 0.227056 0.241029 0.229504</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">-5.70236061e-01 -2.61370676e-01 -1.14804696e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4494 -0.6643 -2.9180</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3252</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.7282 -108.7996 -107.0409</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.4186 0.6054 -3.7481</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.4613 -8.6100 -6.8513 5.4186 0.6054 -3.7481</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">19.0033 -74.5893 74.0585 -1.7584 -40.4059 22.0696 36.5534 -19.6682 31.0554 5.2356</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4659.1514 -957.3550 -940.7368 139.8250 -57.4554 61.6769 273.1280 -140.3450 302.9826 -1121.1635 -1004.7559 -307.0768 37.8535 -62.9280 14.5021</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">-641.9626254</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.222E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.403E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.4951264,-6.4013274,-5.093799,4.0286046,0.450085,-2.7865921</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H10I1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5702361 -0.2613707 -1.148047</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="-1.39325312"
                        y3="2.30546046"
                        z3="-1.57715454">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000016971 0.000001758 0.000006555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000024506 0.000022426 0.000003625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000043565 0.000019935 -0.000020289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003195 -0.000015213 0.000037539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000039959 0.000001985 -0.000040152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000066499 -0.000085832 0.000034843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000010814 0.000061800 -0.000041009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000064447 0.000021841 -0.000009466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000041098 0.000006195 0.000043147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000010910 -0.000003237 0.000001234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000043602 0.000007270 -0.000005326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000053195 0.000013021 -0.000017809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000029442 -0.000008658 0.000011479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000520 0.000005063 0.000000120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008640 -0.000032562 0.000019853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008159 -0.000003916 -0.000015801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001005 -0.000000220 -0.000005005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003001 0.000004189 0.000003215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000012168 -0.000012251 -0.000000908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006714 -0.000003692 -0.000000488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005388 -0.000001482 -0.000006169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000814 0.000002504 0.000005216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004999 0.000002444 0.000001056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005049 -0.000006696 0.000000832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000356 0.000003219 -0.000007538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002908 0.000000110 0.000001247</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.06602995"
                        y3="-0.58007149"
                        z3="1.87553476"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.61699934"
                        y3="-0.1532597"
                        z3="-0.32921591"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.78518704"
                        y3="-0.31943071"
                        z3="0.1932395"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.03445086"
                        y3="-0.09425954"
                        z3="-0.19688924"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.33991396"
                        y3="-0.33497982"
                        z3="0.66013396"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.40835246"
                        y3="0.59346633"
                        z3="-0.69927387"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.60441283"
                        y3="-1.32529497"
                        z3="0.78264386"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.70923331"
                        y3="-0.2596141"
                        z3="1.04273878"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.78343932"
                        y3="0.14309752"
                        z3="-1.38227063"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.78336402"
                        y3="0.486584"
                        z3="-1.01533881"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.97040003"
                        y3="-1.44665647"
                        z3="0.47000232"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.11845424"
                        y3="-0.18213461"
                        z3="1.07474848"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.18934416"
                        y3="0.2159136"
                        z3="-1.33171088"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.56162919"
                        y3="-0.5411407"
                        z3="-0.43980852"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.86748907"
                        y3="0.05357431"
                        z3="-0.1006809"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.26518334"
                        y3="-0.00403247"
                        z3="-1.2788828"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.12796689"
                        y3="-1.99581369"
                        z3="1.50502358"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.12972269"
                        y3="-0.44366442"
                        z3="1.9486128"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.26306428"
                        y3="0.27400087"
                        z3="-2.34016713"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.24696164"
                        y3="1.20739924"
                        z3="-1.69441915"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.56993104"
                        y3="-2.23543779"
                        z3="0.93550665"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.63371219"
                        y3="-0.30937457"
                        z3="2.03343823"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.75375912"
                        y3="0.40031307"
                        z3="-2.25233183"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.62455651"
                        y3="-0.61590151"
                        z3="-0.69259942"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.96040677"
                        y3="0.10985714"
                        z3="-0.06027929"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.0496699999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000027195</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Apr-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H10INO)]</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="-1.39325"
                        y3="2.30546"
                        z3="-1.57716"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.06603"
                        y3="-0.58007"
                        z3="1.87554"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.6170"
                        y3="-0.15326"
                        z3="-0.32922"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.78519"
                        y3="-0.31943"
                        z3="0.19324"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.03445"
                        y3="-0.09426"
                        z3="-0.19689"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.33991"
                        y3="-0.33498"
                        z3="0.66013"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.40835"
                        y3="0.59347"
                        z3="-0.69927"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.60441"
                        y3="-1.3253"
                        z3="0.78264"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.70923"
                        y3="-0.25961"
                        z3="1.04274"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.78344"
                        y3="0.1431"
                        z3="-1.38227"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.78336"
                        y3="0.48658"
                        z3="-1.01534"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.9704"
                        y3="-1.44666"
                        z3="0.4700"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.11845"
                        y3="-0.18214"
                        z3="1.07475"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.18934"
                        y3="0.21591"
                        z3="-1.33171"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.56163"
                        y3="-0.54114"
                        z3="-0.43981"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.86749"
                        y3="0.05357"
                        z3="-0.10068"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.26518"
                        y3="-0.00403"
                        z3="-1.27888"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.12797"
                        y3="-1.99581"
                        z3="1.50502"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.12972"
                        y3="-0.44366"
                        z3="1.94861"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.26306"
                        y3="0.2740"
                        z3="-2.34017"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.24696"
                        y3="1.2074"
                        z3="-1.69442"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.56993"
                        y3="-2.23544"
                        z3="0.93551"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.63371"
                        y3="-0.30938"
                        z3="2.03344"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.75376"
                        y3="0.40031"
                        z3="-2.25233"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.62456"
                        y3="-0.6159"
                        z3="-0.6926"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.96041"
                        y3="0.10986"
                        z3="-0.06028"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <formula concise="C 13 H 10 I 1 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.0496699999998</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/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/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-793.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=000027195-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000027195</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">127 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">126.9004000 15.9949146 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 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="26">5 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000172 0.000045 0.044914 0.012893</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">-3.085969e-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">925.8232566569</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">181</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">419</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">181</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="-1.393253"
                                 y3="2.30546"
                                 z3="-1.577155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.06603"
                                 y3="-0.580071"
                                 z3="1.875535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.616999"
                                 y3="-0.15326"
                                 z3="-0.329216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.785187"
                                 y3="-0.319431"
                                 z3="0.19324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.034451"
                                 y3="-0.09426"
                                 z3="-0.196889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.339914"
                                 y3="-0.33498"
                                 z3="0.660134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.408352"
                                 y3="0.593466"
                                 z3="-0.699274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.604413"
                                 y3="-1.325295"
                                 z3="0.782644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.709233"
                                 y3="-0.259614"
                                 z3="1.042739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.783439"
                                 y3="0.143098"
                                 z3="-1.382271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.783364"
                                 y3="0.486584"
                                 z3="-1.015339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.9704"
                                 y3="-1.446656"
                                 z3="0.470002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.118454"
                                 y3="-0.182135"
                                 z3="1.074748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.189344"
                                 y3="0.215914"
                                 z3="-1.331711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.561629"
                                 y3="-0.541141"
                                 z3="-0.439809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.867489"
                                 y3="0.053574"
                                 z3="-0.100681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.265183"
                                 y3="-0.004032"
                                 z3="-1.278883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.127967"
                                 y3="-1.995814"
                                 z3="1.505024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.129723"
                                 y3="-0.443664"
                                 z3="1.948613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.263064"
                                 y3="0.274001"
                                 z3="-2.340167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.246962"
                                 y3="1.207399"
                                 z3="-1.694419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.569931"
                                 y3="-2.235438"
                                 z3="0.935507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.633712"
                                 y3="-0.309375"
                                 z3="2.033438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.753759"
                                 y3="0.400313"
                                 z3="-2.252332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.624557"
                                 y3="-0.615902"
                                 z3="-0.692599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.960407"
                                 y3="0.109857"
                                 z3="-0.060279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 10 I 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.0496699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.691362 0.000000 3.412297 2.347259 0.000000 3.190292 2.419411 2.463954 0.000000 4.406012 2.990481 1.424837 3.846107 0.000000 3.617583 1.269757 1.388351 1.518896 2.535753 0.000000 2.175322 3.673323 3.138039 1.420668 4.523699 2.643565 0.000000 4.496437 2.862369 3.603803 1.424883 4.898366 2.474609 2.432317 0.000000 5.502167 2.915189 2.504199 4.574389 1.421038 3.073982 5.472845 5.425694 0.000000 4.707286 4.388137 2.426977 4.854741 1.422130 3.762354 5.255855 5.989323 2.459341 0.000000 3.055581 4.828403 4.499262 2.470432 5.903746 3.916571 1.414913 2.811685 6.851738 6.586010 0.000000 4.991083 4.239174 4.832789 2.474346 6.191280 3.801632 2.822995 1.406554 6.808421 7.181405 2.445125 0.000000 6.603002 4.278962 3.772550 5.970669 2.442919 4.480213 6.807930 6.825619 1.411712 2.815135 8.200877 8.209403 0.000000 5.965889 5.387785 3.728664 6.189272 2.455116 4.978464 6.638683 7.280176 2.838110 1.408697 7.983572 8.520078 2.440187 0.000000 4.408548 5.056950 5.194311 2.856315 6.615662 4.367523 2.447704 2.437208 7.425809 7.436830 1.411790 1.413246 8.818538 8.828825 0.000000 6.815266 5.352247 4.261652 6.669604 2.838523 5.277012 7.320359 7.649239 2.462431 2.448214 8.709842 8.982464 1.413593 1.414804 9.453939 0.000000 2.858869 3.223643 1.023675 2.543745 2.075852 2.058022 2.800132 3.772295 3.380626 2.524668 4.086673 4.804157 4.518738 3.930675 4.928554 4.751073 0.000000 5.342339 2.528476 3.780778 2.156046 4.882432 2.582507 3.412025 1.094728 5.160097 6.085501 3.905748 2.183439 6.518615 7.269610 3.438191 7.464227 4.176661 0.000000 5.692107 2.201199 2.749759 4.292236 2.175854 2.787669 5.355471 4.954675 1.091015 3.444767 6.679444 6.356397 2.187942 3.929072 7.105509 3.455751 3.753201 4.553445 0.000000 4.251784 4.891448 2.633630 4.812343 2.186669 4.018477 4.961523 6.000169 3.453674 1.097948 6.193517 7.050800 3.913078 2.175066 7.131076 3.441935 2.279288 6.262484 4.350455 0.000000 3.059925 5.780987 5.231949 3.457572 6.587341 4.815379 2.178925 3.904913 7.617927 7.117353 1.093456 3.435871 8.920722 8.502109 2.174961 9.324405 4.690382 4.998715 7.527271 6.608227 0.000000 6.084777 4.889685 5.730553 3.460757 7.034545 4.645494 3.917605 2.171402 7.543315 8.068555 3.440042 1.094673 8.928800 9.374129 2.182248 9.766174 5.767237 2.518920 7.008723 7.982302 4.344416 0.000000 7.496536 4.710179 4.662670 6.677477 3.431733 5.159804 7.607464 7.415324 2.165082 3.910922 8.987534 8.818644 1.095795 3.434766 9.524965 2.177349 5.490788 6.988820 2.509022 5.008864 9.750071 9.466901 0.000000 6.470796 6.421122 4.595389 7.018310 3.444428 5.913427 7.331107 8.144415 3.933584 2.169176 8.626706 9.323805 3.436906 1.095495 9.536668 2.182376 4.610685 8.198616 5.024520 2.495442 9.054040 10.200034 4.345790 0.000000 5.217349 6.123220 6.269219 3.951375 7.692740 5.462257 3.436072 3.435237 8.520000 8.470308 2.170168 2.185870 9.911505 9.869804 1.095129 10.530033 5.950391 4.354290 8.193566 8.106847 2.495163 2.527026 10.618725 10.543951 0.000000 7.822909 6.367207 5.356638 7.761623 3.933631 6.356958 8.407040 8.725040 3.453012 3.441205 9.797711 10.066025 2.183194 2.182762 10.548985 1.095112 5.825250 8.503283 4.360754 4.346858 10.395451 10.834206 2.513867 2.519020 11.624885 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H10INO</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="-1.292823"
                                 y3="-1.821992"
                                 z3="-0.272685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.692014"
                                 y3="2.352875"
                                 z3="-1.072554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.080707"
                                 y3="0.543478"
                                 z3="0.371269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.219957"
                                 y3="1.353756"
                                 z3="0.022746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.490874"
                                 y3="0.371367"
                                 z3="0.261876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.262204"
                                 y3="1.444232"
                                 z3="-0.296722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.026807"
                                 y3="0.188276"
                                 z3="0.117334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.863375"
                                 y3="2.613997"
                                 z3="0.190364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.311703"
                                 y3="1.174822"
                                 z3="-0.574814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.076521"
                                 y3="-0.664017"
                                 z3="1.041267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.410482"
                                 y3="0.275587"
                                 z3="0.399818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.236289"
                                 y3="2.713194"
                                 z3="0.479609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.700785"
                                 y3="0.926923"
                                 z3="-0.618751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.464844"
                                 y3="-0.896231"
                                 z3="0.985915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.012728"
                                 y3="1.537792"
                                 z3="0.592915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.287744"
                                 y3="-0.100968"
                                 z3="0.154012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.612872"
                                 y3="-0.113748"
                                 z3="1.001425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.24484"
                                 y3="3.509146"
                                 z3="0.069735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.857368"
                                 y3="1.969158"
                                 z3="-1.168888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.442964"
                                 y3="-1.287419"
                                 z3="1.685833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.016604"
                                 y3="-0.632809"
                                 z3="0.455331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.698072"
                                 y3="3.697173"
                                 z3="0.609418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.329001"
                                 y3="1.548778"
                                 z3="-1.266369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.902589"
                                 y3="-1.69784"
                                 z3="1.590821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.084082"
                                 y3="1.593968"
                                 z3="0.812811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.367148"
                                 y3="-0.280552"
                                 z3="0.110341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 10 I 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.0496699999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5495545 0.2282478 0.1704872</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= 6670 NPrTT= 34021 LenC2= 6035 LenP2D= 20285.</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= 181 RedAO= T EigKep= 8.72D-04 NBF= 181</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181</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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26.</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">-641.696585785093</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.061745618864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.634840166229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.627541347688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.565795728824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.856294079489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.228752731801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.951659147932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095365068443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.959060126446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007400978515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962303381121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003243254675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962527870643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000224489522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962562752280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034881637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962568270023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005517743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962568378757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962568407682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962568411009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962568412130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962568412348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962568412366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-641.962568412370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-641.962568412</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">6.307442250372e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.340169909490e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.141639859383e+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=138789064.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      119715 IEndB=      119715 NGot=  4160749568 MDV=  4024974698</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4024974698 LenY=  4024941496</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=  16471 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 4160749123 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=138677309.</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= 16471 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="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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 0 Test12= 8.56D-15 1.23D-09 XBig12= 5.41D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 80 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 8.56D-15 1.23D-09 XBig12= 9.13D+01 1.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 8.56D-15 1.23D-09 XBig12= 6.93D-01 1.15D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 8.56D-15 1.23D-09 XBig12= 4.80D-04 2.60D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 8.56D-15 1.23D-09 XBig12= 1.05D-07 3.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 8.56D-15 1.23D-09 XBig12= 1.15D-11 2.50D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.56D-15 1.23D-09 XBig12= 1.45D-15 2.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 392 with 81 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 177.23 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">256.826 -31.082 185.714 -12.913 -14.242 89.137</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">435.159 -58.209 392.609 -32.988 -59.197 168.373</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">PT1013.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-30T06:50:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.74620 -14.05112 -10.01852 -9.97739 -9.95906 -9.94808 -9.93541 -9.93292 -9.92951 -9.92806 -9.91376 -9.91184 -9.90781 -9.90598 -9.90196 -0.96044 -0.87171 -0.80757 -0.77403 -0.71873 -0.71103 -0.68158 -0.67812 -0.64671 -0.60225 -0.57033 -0.56306 -0.55526 -0.52080 -0.49933 -0.47981 -0.44759 -0.44291 -0.42976 -0.40712 -0.39791 -0.39231 -0.38918 -0.37973 -0.37804 -0.36344 -0.35502 -0.33618 -0.32761 -0.32200 -0.31782 -0.30661 -0.27948 -0.27520 -0.25272 -0.24892 -0.23063 -0.22908 -0.21329 -0.20024</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.08695 -0.08524 -0.06296 -0.04083 -0.03982 -0.00012 0.02594 0.03763 0.04091 0.07216 0.07706 0.10033 0.10210 0.10455 0.12108 0.12326 0.13170 0.13623 0.14792 0.15689 0.16353 0.17052 0.18598 0.18811 0.20546 0.21887 0.22190 0.23636 0.24883 0.25685 0.26766 0.27088 0.27350 0.28739 0.28903 0.29608 0.31571 0.32372 0.32778 0.33417 0.34023 0.34209 0.34764 0.35445 0.36791 0.36925 0.37443 0.37649 0.38865 0.39166 0.39234 0.39718 0.40383 0.40922 0.41740 0.42318 0.42674 0.43620 0.45080 0.45715 0.46406 0.47539 0.48757 0.49043 0.50605 0.52561 0.55484 0.56590 0.59156 0.59848 0.60783 0.61851 0.62121 0.63307 0.65697 0.66626 0.70099 0.70531 0.72506 0.74741 0.78351 0.81348 0.84469 0.86129 0.88106 0.90396 0.90661 0.91120 0.92313 0.95214 0.96406 0.97808 1.01117 1.01991 1.04638 1.08805 1.10443 1.12144 1.12703 1.13223 1.17046 1.19393 1.21633 1.27294 1.27944 1.34380 1.41237 1.45244 1.48778 1.70951 13.23021 22.25265 22.31130 22.49067 22.53999 22.54199 22.55478 22.57820 22.63003 22.63880 22.65496 22.67485 22.75601 22.76814 31.49689 41.55520</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">I O N C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">0.106234 -0.252724 -0.444637 0.314026 0.494571 0.112769 -0.491569 -0.331303 -0.343301 -0.436612 -0.156342 -0.226189 -0.215621 -0.201381 -0.216450 -0.252340 0.315070 0.277661 0.307721 0.221982 0.253078 0.240245 0.227522 0.227061 0.241020 0.229509</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">I O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.106234 -0.252724 -0.129567 0.314026 0.494571 0.112769 -0.491569 -0.053642 -0.035580 -0.214630 0.096737 0.014056 0.011901 0.025680 0.024570 -0.022831</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">-6.64308474e-01 -4.35289794e-01 1.03966742e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.56825691e+02 -3.10818596e+01 1.85714280e+02 -1.29133051e+01 -1.42422281e+01 8.91373140e+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">-10.7116 -2.1208 -0.0009 -0.0005 -0.0005 2.1122 21.9310 33.2384 56.8157</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">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="72">21.1548 33.2228 56.7967 87.1562 113.1600 136.9616 177.2900 215.6484 245.5740 275.8057 316.9089 340.8377 405.6297 410.4901 454.8447 500.2389 513.7503 576.8603 614.6940 626.2399 644.5999 680.6703 686.3093 696.8386 735.7267 770.3625 775.1148 817.2360 844.4422 866.2416 879.7012 920.0455 962.7170 974.6367 984.4762 987.7579 995.6915 1001.3280 1024.6732 1037.2644 1086.8148 1108.9912 1114.6173 1172.7565 1176.4036 1188.8439 1232.7274 1261.8629 1267.7764 1323.2884 1355.8391 1385.7946 1409.7181 1430.1683 1445.7334 1484.8680 1518.4633 1559.1524 1588.8259 1593.4742 1605.4569 1614.6938 3112.9154 3133.0428 3139.9229 3145.6668 3152.6262 3165.7575 3165.8822 3176.8443 3197.9846 3503.1679</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">5.0098 7.1493 5.5611 5.7662 4.8520 6.8783 6.1189 6.6638 5.2351 5.2447 5.9747 7.8268 3.6672 3.4076 4.0832 5.1096 2.8463 5.4683 6.4198 4.3621 1.4126 4.5581 6.3320 2.0101 2.4813 1.6382 1.7257 5.0827 1.2678 5.5651 1.4850 1.4321 1.3895 1.3550 6.2213 7.3610 1.3570 1.3081 2.4135 2.6466 1.6179 2.2258 1.8873 1.0520 1.0604 1.1144 2.5760 1.9891 1.5810 1.4864 9.0054 6.6106 2.1121 2.3758 2.3483 2.3862 2.1832 5.7536 7.0271 7.7619 3.6445 6.1524 1.0885 1.0869 1.0860 1.0935 1.0903 1.0998 1.0953 1.1006 1.0951 1.0767</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0013 0.0046 0.0106 0.0258 0.0366 0.0760 0.1133 0.1826 0.1860 0.2351 0.3535 0.5357 0.3555 0.3383 0.4977 0.7533 0.4426 1.0721 1.4292 1.0079 0.3458 1.2442 1.7572 0.5751 0.7913 0.5728 0.6109 2.0001 0.5326 2.4604 0.6771 0.7142 0.7587 0.7584 3.5526 4.2315 0.7926 0.7728 1.4930 1.6777 1.1259 1.6129 1.3815 0.8524 0.8646 0.9280 2.3063 1.8661 1.4971 1.5335 9.7537 7.4797 2.4731 2.8631 2.8919 3.0998 2.9658 8.2407 10.4515 11.6120 5.5346 9.4510 6.2145 6.2860 6.3082 6.3751 6.3848 6.4939 6.4682 6.5443 6.5985 7.7854</array>
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                        <array dataType="xsd:double" id="a1.49" size="3">0.000016441 -0.000012747 0.000004900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000004722 0.000000927 -0.000011844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000005311 0.000005660 -0.000001219</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.06603"
                        y3="-0.580071"
                        z3="1.875535"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.616999"
                        y3="-0.15326"
                        z3="-0.329216"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.785187"
                        y3="-0.319431"
                        z3="0.19324"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.034451"
                        y3="-0.09426"
                        z3="-0.196889"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.339914"
                        y3="-0.33498"
                        z3="0.660134"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.408352"
                        y3="0.593466"
                        z3="-0.699274"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.604413"
                        y3="-1.325295"
                        z3="0.782644"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.709233"
                        y3="-0.259614"
                        z3="1.042739"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.783439"
                        y3="0.143098"
                        z3="-1.382271"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.783364"
                        y3="0.486584"
                        z3="-1.015339"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.9704"
                        y3="-1.446656"
                        z3="0.470002"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.118454"
                        y3="-0.182135"
                        z3="1.074748"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.189344"
                        y3="0.215914"
                        z3="-1.331711"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.561629"
                        y3="-0.541141"
                        z3="-0.439809"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.867489"
                        y3="0.053574"
                        z3="-0.100681"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.265183"
                        y3="-0.004032"
                        z3="-1.278883"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.127967"
                        y3="-1.995814"
                        z3="1.505024"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.129723"
                        y3="-0.443664"
                        z3="1.948613"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.263064"
                        y3="0.274001"
                        z3="-2.340167"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.246962"
                        y3="1.207399"
                        z3="-1.694419"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.569931"
                        y3="-2.235438"
                        z3="0.935507"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.633712"
                        y3="-0.309375"
                        z3="2.033438"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.753759"
                        y3="0.400313"
                        z3="-2.252332"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.624557"
                        y3="-0.615902"
                        z3="-0.692599"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.960407"
                        y3="0.109857"
                        z3="-0.060279"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.0496699999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,14,12,15,9,10,8,11,5,4,7,6,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26IO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s2s3s4;s1s4;s4;s5;s5;s7;s8;s9;s10;s11s12;s13s14;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
