<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266078</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.00671"
                        y3="1.56236"
                        z3="2.12501"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.08072"
                        y3="2.26511"
                        z3="-2.58401"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.00548"
                        y3="1.16103"
                        z3="0.74896"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.2028"
                        y3="0.28717"
                        z3="0.40852"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.18429"
                        y3="0.23508"
                        z3="0.44483"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.76594"
                        y3="-0.98155"
                        z3="-0.07637"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.70745"
                        y3="-1.01369"
                        z3="-0.05396"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0462"
                        y3="2.51035"
                        z3="0.00816"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.54795"
                        y3="0.58048"
                        z3="0.51701"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.53704"
                        y3="0.46953"
                        z3="0.59431"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.6858"
                        y3="-1.94358"
                        z3="-0.46172"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.59576"
                        y3="-2.01518"
                        z3="-0.41183"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.48142"
                        y3="-0.40222"
                        z3="0.12816"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.43814"
                        y3="-0.5532"
                        z3="0.23336"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.05692"
                        y3="-1.63803"
                        z3="-0.35499"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.97502"
                        y3="-1.76965"
                        z3="-0.26329"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.06518"
                        y3="2.36442"
                        z3="-1.4330"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.83199"
                        y3="3.12402"
                        z3="0.32874"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.93995"
                        y3="3.08548"
                        z3="0.3560"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.88664"
                        y3="1.54342"
                        z3="0.89505"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.90575"
                        y3="1.41704"
                        z3="0.98308"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.36471"
                        y3="-2.91076"
                        z3="-0.84067"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.24444"
                        y3="-2.96767"
                        z3="-0.80104"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.03284"
                        y3="0.77568"
                        z3="2.71338"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.54588"
                        y3="-0.18475"
                        z3="0.20557"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.50823"
                        y3="-0.38232"
                        z3="0.3432"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.7919"
                        y3="-2.38396"
                        z3="-0.65747"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.68563"
                        y3="-2.54711"
                        z3="-0.54379"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C15H11NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</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/C15H11NO/c16-10-9-15(17)13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,17H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,8,17,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,16.1/rA:28ON1CC3C3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2s8;s8;s8;s9;s10;s11;s12;s1;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-1337.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=000266078.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266078</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 3 3 4 4 5 5 6 6 7 8 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="30">3 24 17 4 5 8 6 9 7 10 7 11 12 17 18 19 13 20 14 21 15 22 16 23 15 25 16 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4334 0.9827 1.1554 1.5295 1.5295 1.5398 1.4267 1.381 1.4267 1.381 1.4739 1.3857 1.3857 1.4487 1.1183 1.1183 1.4101 1.0885 1.4101 1.0885 1.4088 1.0873 1.4088 1.0873 1.3931 1.0892 1.3932 1.0892 1.09 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">3 1 1 1 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 3 3 3 17 17 18 4 4 13 5 5 14 6 6 15 7 7 16 9 9 15 10 10 16 11 11 13 12 12 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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="49">24 4 5 8 5 8 8 6 9 9 7 10 10 7 11 11 6 12 12 17 18 19 18 19 19 13 20 20 14 21 21 15 22 22 16 23 23 15 25 25 16 26 26 13 27 27 14 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">110.5398 111.5249 111.5261 102.5168 102.6326 114.4843 114.4841 109.9867 129.0958 120.9175 109.9868 129.0958 120.9173 108.6817 120.5715 130.7441 108.6827 120.5717 130.7429 112.9969 108.7947 108.7935 110.5335 110.5351 104.8457 118.3676 121.2135 120.4187 118.3676 121.2135 120.4187 118.3222 121.2295 120.4481 118.3221 121.2285 120.4492 120.8063 119.2238 119.9695 120.8063 119.2246 119.9687 121.0119 119.1309 119.8571 121.012 119.1319 119.8561</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.8324</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8164</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">24 24 24 1 1 5 5 8 8 1 1 4 4 8 8 1 1 1 4 4 4 5 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 4 4 20 20 5 5 21 21 6 6 22 22 7 7 23 23 9 9 25 25 10 10 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">4 5 8 6 9 6 9 6 9 7 10 7 10 7 10 17 18 19 17 18 19 17 18 19 7 11 7 11 13 20 13 20 6 12 6 12 14 21 14 21 5 12 5 12 15 22 15 22 16 23 16 23 15 25 15 25 16 26 16 26 13 27 13 27 14 28 14 28 11 27 11 27 12 28 12 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-57.0481 57.0496 -179.9991 121.1647 -58.75 1.652 -178.2627 -123.0114 57.0739 -121.1638 58.7532 -1.6519 178.2651 123.0116 -57.0713 -179.9903 56.8526 -56.832 59.0741 -64.083 -177.7676 -59.0534 177.7895 64.1048 -1.0899 179.4478 178.8329 -0.6294 -179.6804 0.483 0.4131 -179.4235 1.0897 -179.4465 -178.8352 0.6286 179.6793 -0.4834 -0.4116 179.4257 0.0001 -179.3905 179.389 -0.0017 0.3371 -179.475 -178.9905 1.1974 -0.3376 179.4732 178.9919 -1.1972 0.0713 179.8479 179.9092 -0.3141 -0.0722 -179.8479 -179.9109 0.3134 0.1457 -179.8045 179.9594 0.0092 -0.1447 179.8051 -179.9571 -0.0073 -0.3573 179.5926 179.8676 -0.1825 0.357 -179.5924 -179.8689 0.1817</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">167</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7750 NPrTT= 40293 LenC2= 7264 LenP2D= 24956.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 192 RedAO= T EigKep= 2.84D-04 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 7 out of a maximum of 167</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="78">0.00239 0.00732 0.01236 0.01248 0.01440 0.01556 0.01689 0.01828 0.02029 0.02031 0.02077 0.02077 0.02082 0.02082 0.02136 0.02137 0.02167 0.02174 0.02199 0.02200 0.05042 0.05497 0.05907 0.06605 0.07441 0.07882 0.08593 0.12808 0.13541 0.15941 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16333 0.17304 0.20967 0.21975 0.22000 0.22565 0.22602 0.22840 0.24189 0.24493 0.24992 0.26296 0.28543 0.28975 0.31576 0.31742 0.33037 0.34524 0.34813 0.34831 0.34905 0.34934 0.34984 0.35031 0.35131 0.35169 0.36430 0.38031 0.39082 0.41414 0.41440 0.43332 0.44445 0.45424 0.45736 0.47021 0.47114 0.48278 0.49328 0.50836 1.14569</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.30324303D-07.</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">0.00053167 0.00000013</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000009 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="157">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="157">2.80060 1.87339 2.25335 2.90059 2.90078 2.94229 2.69194 2.65056 2.69200 2.65064 2.80003 2.66370 2.66365 2.77737 2.08953 2.08950 2.68095 2.07040 2.68097 2.07042 2.67648 2.06998 2.67654 2.06999 2.67659 2.06989 2.67657 2.06991 2.07043 2.07041 1.88653 1.97633 1.97675 1.76871 1.78256 1.98425 1.98440 1.92639 2.24179 2.11497 1.92619 2.24217 2.11480 1.89444 2.09903 2.28960 1.89464 2.09917 2.28928 1.99343 1.88666 1.88676 1.91079 1.91097 1.87125 2.06985 2.11054 2.10278 2.06988 2.11050 2.10278 2.07136 2.11390 2.09792 2.07138 2.11388 2.09792 2.10185 2.09232 2.08902 2.10195 2.09225 2.08899 2.10924 2.08828 2.08566 2.10913 2.08837 2.08569 3.15457 3.13929 -1.00762 1.01157 -3.13942 2.16114 -0.97330 0.02954 -3.10490 -2.11556 1.03319 -2.16098 0.97448 -0.02966 3.10580 2.11533 -1.03239 -3.13933 1.01250 -1.00767 1.01755 -1.11380 -3.13397 -1.01245 3.13938 1.11921 -0.01945 3.13612 3.11559 -0.01202 3.14094 0.00728 0.00719 -3.12647 0.01979 -3.13549 -3.11620 0.01171 3.14123 -0.00800 -0.00707 3.12688 -0.00021 -3.12610 3.12534 -0.00056 0.00721 -3.13254 -3.11677 0.02666 -0.00694 3.13249 3.11742 -0.02634 0.00211 3.14109 3.13580 -0.00840 -0.00199 -3.14091 -3.13598 0.00829 0.00201 -3.13982 -3.14141 -0.00005 -0.00204 3.13954 -3.14150 0.00008 -0.00676 3.13507 3.13744 -0.00392 0.00660 -3.13498 -3.13766 0.00394</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="157">0.00018 -0.00004 0.00036 0.00006 0.00006 -0.00002 0.00011 0.00012 0.00011 0.00012 0.00004 0.00012 0.00012 0.00000 -0.00004 -0.00004 0.00013 0.00005 0.00013 0.00005 0.00014 0.00005 0.00014 0.00005 0.00010 0.00004 0.00010 0.00004 0.00003 0.00003 -0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00007 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="157">-0.00028 -0.00003 0.00015 0.00015 0.00015 -0.00007 0.00001 -0.00003 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00007 0.00002 0.00007 0.00002 0.00007 0.00002 0.00007 0.00002 -0.00004 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00008 0.00005 0.00005 0.00008 -0.00009 -0.00004 -0.00004 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00008 0.00001 0.00002 -0.00001 -0.00001 -0.00009 0.00002 0.00011 -0.00013 0.00002 0.00011 -0.00013 0.00002 0.00005 -0.00006 0.00002 0.00005 -0.00007 -0.00001 -0.00011 0.00011 -0.00001 -0.00011 0.00011 -0.00002 -0.00007 0.00009 -0.00002 -0.00007 0.00009 -0.00010 -0.00022 -0.00003 -0.00008 -0.00005 -0.00004 0.00001 -0.00007 -0.00002 0.00007 0.00012 0.00004 -0.00002 0.00007 0.00001 -0.00007 -0.00013 -0.00003 -0.00007 0.00002 -0.00012 -0.00016 -0.00007 0.00006 0.00001 0.00011 0.00004 0.00005 0.00000 0.00000 -0.00006 -0.00014 0.00000 -0.00008 -0.00004 -0.00006 0.00001 0.00000 0.00007 0.00015 0.00000 0.00008 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00002 -0.00005 -0.00001 0.00006 -0.00002 0.00005 -0.00001 -0.00004 0.00007 0.00003 0.00001 0.00005 -0.00007 -0.00003 -0.00002 -0.00004 0.00005 0.00003 0.00002 0.00004 -0.00005 -0.00003 0.00002 0.00004 0.00005 0.00008 -0.00002 -0.00004 -0.00006 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="157">0.00071 -0.00003 0.00016 0.00003 0.00003 0.00004 0.00021 0.00027 0.00020 0.00027 0.00011 0.00026 0.00026 0.00001 -0.00014 -0.00013 0.00017 0.00011 0.00017 0.00011 0.00021 0.00011 0.00021 0.00011 0.00025 0.00009 0.00025 0.00009 0.00008 0.00008 -0.00036 -0.00011 -0.00010 -0.00022 0.00003 0.00021 0.00020 0.00001 0.00006 -0.00007 0.00002 0.00006 -0.00008 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00003 -0.00004 -0.00004 0.00015 0.00015 -0.00021 0.00007 -0.00016 0.00009 0.00007 -0.00016 0.00009 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00004 -0.00001 0.00014 -0.00013 -0.00001 0.00014 -0.00013 -0.00002 0.00013 -0.00011 -0.00003 0.00014 -0.00011 -0.00079 -0.00024 0.00024 0.00015 0.00019 -0.00049 -0.00045 -0.00033 -0.00029 -0.00071 -0.00066 0.00049 0.00045 0.00033 0.00029 0.00071 0.00067 -0.00011 -0.00025 0.00004 0.00006 -0.00008 0.00021 -0.00027 -0.00041 -0.00012 0.00022 0.00012 0.00018 0.00008 -0.00007 -0.00015 -0.00002 -0.00010 -0.00022 -0.00011 -0.00018 -0.00007 0.00005 0.00013 0.00001 0.00009 0.00000 -0.00012 0.00012 -0.00001 -0.00006 -0.00013 -0.00019 -0.00026 0.00006 0.00013 0.00020 0.00026 -0.00005 -0.00008 0.00003 0.00000 0.00006 0.00009 -0.00002 0.00001 -0.00001 0.00001 0.00006 0.00007 0.00000 -0.00001 -0.00006 -0.00008 0.00007 0.00005 0.00010 0.00008 -0.00007 -0.00005 -0.00010 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="157">0.00042 -0.00006 0.00030 0.00018 0.00018 -0.00003 0.00022 0.00023 0.00022 0.00023 0.00010 0.00023 0.00023 0.00001 -0.00012 -0.00012 0.00025 0.00013 0.00025 0.00013 0.00028 0.00013 0.00028 0.00013 0.00022 0.00011 0.00022 0.00011 0.00009 0.00009 -0.00028 -0.00006 -0.00006 -0.00014 -0.00006 0.00016 0.00016 0.00005 0.00004 -0.00009 0.00005 0.00004 -0.00009 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00004 -0.00003 -0.00002 0.00014 0.00014 -0.00030 0.00009 -0.00005 -0.00004 0.00009 -0.00005 -0.00004 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00001 -0.00089 -0.00046 0.00022 0.00007 0.00014 -0.00053 -0.00044 -0.00040 -0.00030 -0.00064 -0.00055 0.00053 0.00043 0.00040 0.00029 0.00064 0.00054 -0.00013 -0.00032 0.00006 -0.00006 -0.00024 0.00014 -0.00021 -0.00040 -0.00001 0.00026 0.00017 0.00018 0.00008 -0.00013 -0.00028 -0.00002 -0.00018 -0.00026 -0.00017 -0.00017 -0.00007 0.00012 0.00028 0.00001 0.00017 0.00000 -0.00011 0.00011 0.00000 -0.00006 -0.00020 -0.00018 -0.00032 0.00006 0.00019 0.00018 0.00031 -0.00006 -0.00012 0.00010 0.00003 0.00007 0.00014 -0.00009 -0.00002 -0.00003 -0.00004 0.00011 0.00010 0.00002 0.00003 -0.00011 -0.00010 0.00008 0.00009 0.00015 0.00016 -0.00009 -0.00009 -0.00015 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="157">2.80103 1.87333 2.25365 2.90077 2.90096 2.94226 2.69216 2.65079 2.69222 2.65087 2.80013 2.66393 2.66389 2.77739 2.08941 2.08938 2.68120 2.07053 2.68122 2.07055 2.67677 2.07011 2.67682 2.07012 2.67681 2.06999 2.67679 2.07002 2.07052 2.07050 1.88625 1.97627 1.97669 1.76857 1.78251 1.98441 1.98456 1.92644 2.24184 2.11489 1.92624 2.24222 2.11471 1.89443 2.09907 2.28957 1.89463 2.09921 2.28925 1.99347 1.88663 1.88674 1.91093 1.91111 1.87094 2.06993 2.11049 2.10274 2.06997 2.11045 2.10275 2.07139 2.11390 2.09789 2.07141 2.11388 2.09790 2.10183 2.09235 2.08900 2.10193 2.09228 2.08897 2.10920 2.08834 2.08565 2.10908 2.08843 2.08567 3.15368 3.13883 -1.00740 1.01163 -3.13928 2.16061 -0.97374 0.02914 -3.10521 -2.11620 1.03264 -2.16045 0.97491 -0.02927 3.10610 2.11597 -1.03185 -3.13946 1.01218 -1.00761 1.01750 -1.11404 -3.13383 -1.01266 3.13899 1.11919 -0.01919 3.13629 3.11577 -0.01194 3.14081 0.00700 0.00716 -3.12665 0.01952 -3.13566 -3.11637 0.01163 3.14135 -0.00772 -0.00706 3.12705 -0.00021 -3.12621 3.12545 -0.00056 0.00716 -3.13274 -3.11695 0.02634 -0.00689 3.13268 3.11759 -0.02603 0.00205 3.14097 3.13590 -0.00837 -0.00192 -3.14077 -3.13607 0.00827 0.00198 -3.13986 -3.14129 0.00005 -0.00202 3.13956 3.14158 -0.00002 -0.00668 3.13516 3.13759 -0.00376 0.00652 -3.13507 -3.13781 0.00378</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">0.000360 0.000050 0.001925 0.000532</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.189911e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 3 3 4 4 5 5 6 6 7 8 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="30">3 24 17 4 5 8 6 9 7 10 7 11 12 17 18 19 13 20 14 21 15 22 16 23 15 25 16 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.482 0.9914 1.1924 1.5349 1.535 1.557 1.4245 1.4026 1.4245 1.4027 1.4817 1.4096 1.4095 1.4697 1.1057 1.1057 1.4187 1.0956 1.4187 1.0956 1.4163 1.0954 1.4164 1.0954 1.4164 1.0953 1.4164 1.0953 1.0956 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">3 1 1 1 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 3 3 3 17 17 18 4 4 13 5 5 14 6 6 15 7 7 16 9 9 15 10 10 16 11 11 13 12 12 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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="49">24 4 5 8 5 8 8 6 9 9 7 10 10 7 11 11 6 12 12 17 18 19 18 19 19 13 20 20 14 21 21 15 22 22 16 23 23 15 25 25 16 26 26 13 27 27 14 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">108.09 113.2354 113.2592 101.3398 102.1334 113.6889 113.6978 110.3743 128.4453 121.1791 110.3628 128.4669 121.1694 108.5436 120.2658 131.1844 108.5547 120.2733 131.1662 114.2149 108.0977 108.1034 109.4801 109.4905 107.2145 118.5934 120.9248 120.4802 118.5954 120.9226 120.4805 118.6804 121.1176 120.2019 118.6815 121.1164 120.202 120.427 119.881 119.6918 120.4327 119.877 119.6902 120.8507 119.6497 119.4996 120.8444 119.6546 119.501</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">6</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.7438</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|-0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">24 24 24 1 1 5 5 8 8 1 1 4 4 8 8 1 1 1 4 4 4 5 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 4 4 20 20 5 5 21 21 6 6 22 22 7 7 23 23 9 9 25 25 10 10 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">4 5 8 6 9 6 9 6 9 7 10 7 10 7 10 17 18 19 17 18 19 17 18 19 7 11 7 11 13 20 13 20 6 12 6 12 14 21 14 21 5 12 5 12 15 22 15 22 16 23 16 23 15 25 15 25 16 26 16 26 13 27 13 27 14 28 14 28 11 27 11 27 12 28 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-57.7323 57.9585 -179.8755 123.8241 -55.7659 1.6923 -177.8978 -121.2127 59.1972 -123.8152 55.8339 -1.6996 177.9494 121.1993 -59.1517 -179.8704 58.0121 -57.7354 58.3016 -63.8159 -179.5634 -58.0091 179.8734 64.1259 -1.1145 179.6865 178.5103 -0.6887 179.9627 0.4174 0.4119 -179.1335 1.1337 -179.6504 -178.5452 0.6708 179.9793 -0.4585 -0.4052 179.157 -0.012 -179.1126 179.0687 -0.0318 0.4133 -179.4816 -178.5777 1.5275 -0.3978 179.4784 178.6148 -1.509 0.1208 179.9714 179.6682 -0.4812 -0.114 -179.9608 -179.6782 0.475 0.1149 -179.8986 -179.9893 -0.0028 -0.1171 179.8822 180.0055 0.0048 -0.3873 179.6262 179.7618 -0.2247 0.3783 -179.6211 -179.7747</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="0.006705"
                                 y3="1.562355"
                                 z3="2.12501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.08072"
                                 y3="2.265109"
                                 z3="-2.584005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.005483"
                                 y3="1.16103"
                                 z3="0.748961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.202804"
                                 y3="0.287168"
                                 z3="0.408522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.184287"
                                 y3="0.235078"
                                 z3="0.444831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.76594"
                                 y3="-0.981548"
                                 z3="-0.076373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.707449"
                                 y3="-1.01369"
                                 z3="-0.053956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.046201"
                                 y3="2.510345"
                                 z3="0.008156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.54795"
                                 y3="0.58048"
                                 z3="0.517012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.537036"
                                 y3="0.469529"
                                 z3="0.594314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.685796"
                                 y3="-1.943578"
                                 z3="-0.461721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.595763"
                                 y3="-2.015179"
                                 z3="-0.411831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.481418"
                                 y3="-0.40222"
                                 z3="0.128159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.438136"
                                 y3="-0.553198"
                                 z3="0.233355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.056923"
                                 y3="-1.638029"
                                 z3="-0.354992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.975022"
                                 y3="-1.769649"
                                 z3="-0.263288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.065179"
                                 y3="2.364417"
                                 z3="-1.433001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.831987"
                                 y3="3.124017"
                                 z3="0.32874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.939948"
                                 y3="3.085484"
                                 z3="0.356002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.886635"
                                 y3="1.54342"
                                 z3="0.895051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.905752"
                                 y3="1.417043"
                                 z3="0.983077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.364705"
                                 y3="-2.910756"
                                 z3="-0.840674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.244442"
                                 y3="-2.967666"
                                 z3="-0.801036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.032841"
                                 y3="0.775683"
                                 z3="2.713381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.545883"
                                 y3="-0.184751"
                                 z3="0.205574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.508231"
                                 y3="-0.382316"
                                 z3="0.343197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.791896"
                                 y3="-2.383961"
                                 z3="-0.657474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.685631"
                                 y3="-2.547113"
                                 z3="-0.54379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H11NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H11NO/c16-10-9-15(17)13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,17H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,8,17,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,16.1/rA:28ON1CC3C3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2s8;s8;s8;s9;s10;s11;s12;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="192">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="192">1.13229 0.85948 0.94097 0.91340 1.35677 1.13856 0.96734 0.54094 0.34631 0.22345 1.16035 0.82966 0.94776 0.72505 0.83392 0.82239 1.09085 0.21054 0.21218 0.15508 1.17440 0.81367 0.73682 0.57081 0.90670 0.89308 0.73771 0.10096 0.10751 0.00796 1.17433 0.81367 0.75228 0.39544 0.92544 0.88770 0.80119 -0.08026 -0.11654 0.19828 1.17433 0.81367 0.75227 0.39548 0.92651 0.88609 0.80173 -0.08292 -0.11374 0.19842 1.17432 0.81368 0.75539 0.44029 0.91726 0.91232 0.79380 -0.06131 -0.09087 0.17078 1.17432 0.81368 0.75540 0.44026 0.91639 0.91353 0.79347 -0.05991 -0.09310 0.17155 1.17422 0.81415 0.72613 0.65252 0.96352 0.89912 0.84085 0.23283 0.12572 0.07150 1.17433 0.81396 0.75110 0.55341 0.93162 0.92428 0.78420 0.04819 0.22128 0.22360 1.17433 0.81396 0.75111 0.55341 0.93179 0.92349 0.78482 0.05106 0.21720 0.22462 1.17432 0.81399 0.75023 0.54502 0.92465 0.92494 0.79030 0.06287 0.18651 0.22874 1.17432 0.81399 0.75023 0.54500 0.92485 0.92450 0.79053 0.06668 0.18142 0.23003 1.17438 0.81412 0.75584 0.51567 0.94345 0.89687 0.77995 0.15057 0.00032 0.20459 1.17438 0.81412 0.75584 0.51568 0.94366 0.89628 0.78034 0.15285 -0.00248 0.20510 1.17439 0.81410 0.75659 0.51921 0.92843 0.91127 0.77683 0.05422 0.08287 0.21510 1.17439 0.81410 0.75659 0.51921 0.92735 0.91253 0.77665 0.04853 0.09080 0.21285 1.17457 0.81379 0.78047 0.30330 0.79310 0.79907 0.95872 0.19780 0.19785 0.11666 0.49792 0.23416 0.49792 0.23414 0.51833 0.22194 0.51833 0.22198 0.51946 0.23189 0.51946 0.23190 0.48735 0.15914 0.51836 0.24782 0.51836 0.24781 0.51824 0.24874 0.51824 0.24874</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0916 -1.9599 3.1887</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7440</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.2934 -90.3759 -111.2037</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2758 -0.5951 8.9615</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.6642 4.5818 -16.2460 0.2758 -0.5951 8.9615</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.2166 -31.4257 48.6351 -0.6190 -11.9750 2.3615 0.5765 -38.4856 -1.5457 -0.2471</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2120.2741 -1397.4254 -732.1024 -5.7704 4.0352 -7.6232 64.1460 13.4363 58.6059 -593.4532 -558.4217 -447.5960 42.1396 2.6253 -3.1175</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="O"
                                 id="a1"
                                 x3="0.006825"
                                 y3="1.624869"
                                 z3="2.177488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.087967"
                                 y3="2.263726"
                                 z3="-2.651986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.004853"
                                 y3="1.155929"
                                 z3="0.771669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.203218"
                                 y3="0.278401"
                                 z3="0.415987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.183985"
                                 y3="0.226361"
                                 z3="0.452518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.769789"
                                 y3="-0.982211"
                                 z3="-0.086239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.711403"
                                 y3="-1.014402"
                                 z3="-0.063723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.045963"
                                 y3="2.506844"
                                 z3="-0.001356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.567274"
                                 y3="0.580647"
                                 z3="0.539796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.555669"
                                 y3="0.468937"
                                 z3="0.617111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.713292"
                                 y3="-1.950783"
                                 z3="-0.484427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.623262"
                                 y3="-2.023342"
                                 z3="-0.434357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.517656"
                                 y3="-0.395736"
                                 z3="0.144634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.473991"
                                 y3="-0.548046"
                                 z3="0.249466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.091417"
                                 y3="-1.646332"
                                 z3="-0.365756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.009222"
                                 y3="-1.779166"
                                 z3="-0.274427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.068587"
                                 y3="2.364009"
                                 z3="-1.463947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.837621"
                                 y3="3.100638"
                                 z3="0.297524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.941883"
                                 y3="3.064477"
                                 z3="0.328765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.895982"
                                 y3="1.546221"
                                 z3="0.939767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.914064"
                                 y3="1.419541"
                                 z3="1.027339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.395504"
                                 y3="-2.92139"
                                 z3="-0.880415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.275438"
                                 y3="-2.979272"
                                 z3="-0.840678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.035185"
                                 y3="0.828617"
                                 z3="2.767369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.588344"
                                 y3="-0.181769"
                                 z3="0.231863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.549914"
                                 y3="-0.38073"
                                 z3="0.368566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.838439"
                                 y3="-2.386927"
                                 z3="-0.672138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.73214"
                                 y3="-2.551604"
                                 z3="-0.559212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H11NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H11NO/c16-10-9-15(17)13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,17H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,8,17,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,16.1/rA:28ON1CC3C3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2s8;s8;s8;s9;s10;s11;s12;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.872467 0.000000 1.482015 3.599380 0.000000 2.519368 3.875711 1.534927 0.000000 2.519797 3.871700 1.535026 2.388050 0.000000 3.536021 4.225507 2.430580 1.424512 2.359690 0.000000 3.536189 4.223020 2.430521 2.359500 1.424546 1.481713 0.000000 2.351175 2.662087 1.556994 2.588550 2.588764 3.584155 3.584115 0.000000 3.213772 4.480014 2.645856 1.402615 3.768963 2.462803 3.695692 3.291214 0.000000 3.215172 4.471892 2.646225 3.769083 1.402658 3.695836 2.462752 3.291533 5.124744 0.000000 4.773166 5.070003 3.765828 2.457678 3.743266 1.409569 2.633050 4.816511 2.861198 5.029161 0.000000 4.773716 5.064974 3.765835 3.743006 2.457779 2.632837 1.409544 4.816425 5.028948 2.861193 3.337718 0.000000 4.532248 5.281509 3.899860 2.425844 4.752603 2.819226 4.279148 4.598442 1.418698 6.152737 2.463660 5.423410 0.000000 4.533752 5.271588 3.900147 4.752582 2.425915 4.279120 2.819125 4.598548 6.152652 1.418708 5.423484 2.463598 6.994092 0.000000 5.165612 5.533885 4.328197 2.807314 4.738735 2.430873 3.866782 5.217740 2.460525 6.109826 1.416334 4.730226 1.416393 6.685007 0.000000 5.166806 5.525531 4.328433 4.738661 2.807504 3.866713 2.430891 5.217792 6.109745 2.460593 4.730295 1.416363 6.685030 1.416379 6.102768 0.000000 3.716458 1.192421 2.541948 3.082435 3.080015 3.714585 3.713152 1.469724 3.760735 3.756019 4.769904 4.767171 4.802589 4.797148 5.222497 5.218064 0.000000 2.530292 3.202615 2.171744 2.848283 3.517440 4.101406 4.411749 1.105731 3.066064 4.306089 5.186049 5.731210 4.408015 5.648469 5.296532 6.240017 2.113437 0.000000 2.527902 3.202382 2.171807 3.517284 2.851111 4.413358 4.104196 1.105715 4.304430 3.069899 5.732719 5.189657 5.647518 4.412277 6.240319 5.300812 2.113556 1.780145 0.000000 3.144101 4.724347 2.931797 2.178799 4.315736 3.459242 4.536190 3.234742 1.095609 5.566431 3.956782 5.920605 2.188586 6.740848 3.454703 6.885049 3.903241 2.658108 4.172245 0.000000 3.145885 4.715602 2.932297 4.316013 2.178823 4.536435 3.459221 3.235188 5.566552 1.095620 5.920891 3.956788 6.741026 2.188608 6.885208 3.454762 3.898111 4.175387 2.661451 5.812087 0.000000 5.652227 5.676670 4.616808 3.457788 4.282384 2.186927 2.956797 5.684743 3.956553 5.417441 1.095388 3.180944 3.454444 5.533659 2.183293 4.590589 5.515389 6.161460 6.538815 5.052133 6.407464 0.000000 5.652578 5.672738 4.616702 4.281983 3.457861 2.956414 2.186894 5.684500 5.417118 3.956550 3.180757 1.095390 5.533467 3.454404 4.590393 2.183323 5.513221 6.536500 6.164881 6.407091 5.052142 2.671865 0.000000 0.991354 5.607505 2.022759 2.682543 2.684701 3.458587 3.459653 3.238652 3.381574 3.386074 4.595137 4.597300 4.528287 4.533139 5.028160 5.032044 4.502470 3.450524 3.449713 3.469762 3.474905 5.405492 5.407009 0.000000 5.295254 6.013728 4.814384 3.421219 5.790945 3.914494 5.372893 5.362820 2.181932 7.183924 3.450856 6.513009 1.095337 8.070670 2.177816 7.780168 5.571693 4.984620 6.413339 2.520152 7.712529 4.351656 6.584855 5.308571 0.000000 5.297027 6.002154 4.814705 5.790961 3.421269 5.372882 3.914407 5.362881 7.183866 2.181908 6.513096 3.450820 8.070692 1.095349 7.780162 2.177797 5.565428 6.414865 4.988880 7.712379 2.520111 6.585052 4.351653 5.314123 9.141446 0.000000 6.236677 6.400393 5.422850 3.902868 5.772250 3.425364 4.791144 6.283910 3.448353 7.120585 2.177545 5.478951 2.175973 7.596214 1.095624 6.886073 6.201871 6.329180 7.319227 4.353862 7.935598 2.509374 5.150827 6.052658 2.498459 8.687483 0.000000 6.237974 6.391174 5.423072 5.772149 3.903047 4.791039 3.425397 6.283868 7.120494 3.448404 5.478988 2.177617 7.596230 2.175970 6.886064 1.095616 6.197049 7.318781 6.333594 7.935434 4.353893 5.150985 2.509483 6.056795 8.687484 2.498444 7.573211 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6581511 0.4501462 0.3586314</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7750 NPrTT= 40293 LenC2= 7257 LenP2D= 24854.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 192 RedAO= T EigKep= 3.06D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28.</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">0</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">-706.976787742135</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.019694796870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042907054735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.122235875766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102541078896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.803696981923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.318538893843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.186455955953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.382758974030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.211001059574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024545103621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.211367962449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000366902874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.211463078594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095116145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.211467524919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004446325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.211427135091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040389828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.211427039134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000095957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.211427504422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000465288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.211427582006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.211427641803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.211427643656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.211427643767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.211427643818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.211427643781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000037</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">-707.211427644</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.043513146488e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.865713647807e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.344056543453e+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=175378590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131502 IEndB=      131502 NGot=   402653184 MDV=   230869027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   230869027 LenY=   230831722</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=  18528 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">Integral accuracy reduced to 1.0D-05 until final iterations.</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">3.60536475e-02 -7.71075681e-01 1.25454857e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020343 0.018196503 0.025521535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001125090 -0.007722110 -0.084026966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000147732 -0.009266348 -0.005996125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015666274 -0.006229206 -0.007995506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015664499 -0.005537316 -0.008438876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009462538 0.011828476 0.004352414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009046680 0.012261927 0.004075764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000124218 0.013664938 0.012029807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007656645 0.006450301 0.002399254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007895529 0.006092993 0.002634469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005453851 -0.008749126 -0.003150991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005094917 -0.008965634 -0.002977604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010208467 0.009090815 0.003902024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010451378 0.008614113 0.004199059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001629551 -0.013529903 -0.005347213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001250471 -0.013603342 -0.005292695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000856808 0.009842225 0.070300683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003950871 -0.005712524 -0.003123684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004116498 -0.005513253 -0.003246384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001642180 0.004303372 0.001608795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001783528 0.004237992 0.001664272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001081110 -0.005064871 -0.001956603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001241632 -0.005019715 -0.001996728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000173138 -0.005356866 0.002344458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004388565 0.000243739 0.000081577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004395675 0.000053241 0.000216865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003194891 -0.002238422 -0.000938755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003119194 -0.002372000 -0.000842845</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.084026966</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013970871</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">0</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">-707.219138135810</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220087474267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000949338457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220098892558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011418291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220099658970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000766412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220103397521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003738551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220082353536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021043985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220082755273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000401737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220082549052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000206220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220082805152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220082812938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220082813802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220082813833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220082813826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-707.220082814</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.035862389481e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.841879400521e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.332597206287e+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=175378590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131502 IEndB=      131502 NGot=   402653184 MDV=   230869027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   230869027 LenY=   230831722</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=  18528 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">Integral accuracy reduced to 1.0D-05 until final iterations.</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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-18.779746 -14.011146 -9.992624 -9.949609 -9.947180 -9.926398 -9.926243 -9.921137 -9.921120 -9.919240 -9.919205 -9.918911 -9.918878 -9.918242 -9.918210 -9.917720 -9.917681 -0.949028 -0.834601 -0.818922 -0.779974 -0.745955 -0.719223 -0.691320 -0.686038 -0.660016 -0.614158 -0.583786 -0.545053 -0.541398 -0.531611 -0.496733 -0.465301 -0.461622 -0.433865 -0.426514 -0.422878 -0.417876 -0.403018 -0.399438 -0.389451 -0.384088 -0.372613 -0.351656 -0.339195 -0.330804 -0.325433 -0.312917 -0.311642 -0.303107 -0.297592 -0.285188 -0.283565 -0.266362 -0.251129 -0.239539 -0.229800 -0.207100 -0.079705 -0.066012 -0.041078 -0.012884 -0.012814 -0.003534 0.038455 0.062874 0.081715 0.086630 0.093212 0.112251 0.114094 0.121190 0.121435 0.126282 0.131570 0.134853 0.154631 0.167011 0.168326 0.170601 0.185239 0.193649 0.196239 0.212731 0.215506 0.221081 0.235857 0.252233 0.257580 0.260703 0.263389 0.273321 0.275613 0.284061 0.292924 0.307162 0.311552 0.321541 0.335113 0.336814 0.343865 0.345977 0.353290 0.355200 0.359807 0.363849 0.371260 0.379065 0.384329 0.396050 0.404765 0.411631 0.411896 0.420167 0.425569 0.430215 0.445114 0.456071 0.459443 0.472180 0.485220 0.498361 0.501241 0.515506 0.523438 0.531520 0.548302 0.572849 0.575027 0.592482 0.595497 0.596606 0.609733 0.621593 0.637459 0.644991 0.655530 0.685137 0.687746 0.700617 0.769396 0.784436 0.808367 0.811607 0.813275 0.823105 0.850641 0.863790 0.883709 0.920607 0.928219 0.940027 0.943477 0.971960 0.987378 0.989631 0.994164 1.016236 1.112314 1.115054 1.143907 1.149391 1.179075 1.183495 1.222346 1.222625 1.246044 1.255293 1.289588 1.340226 1.342166 1.393599 1.456466 1.468135 1.706774 22.257024 22.439612 22.475467 22.523875 22.568073 22.582965 22.608190 22.626978 22.659558 22.668917 22.702406 22.724056 22.728153 22.789574 22.802198 31.492221 41.524361</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="192">29.117617 22.047856 15.959013 15.955829 15.949715 15.952887 15.951299 15.950904 15.951807 15.954280 15.954440 15.955524 15.956018 15.954678 15.954850 15.956154 15.956187 2.475624 2.170389 1.587529 1.495550 1.579505 1.556147 1.604253 1.632019 1.677193 1.645062 1.522219 1.572043 1.518036 1.435184 1.241064 1.293120 1.181299 1.364613 1.706443 1.118178 1.311447 1.272812 1.336268 1.439953 1.330473 1.321438 1.121463 1.492971 1.282392 1.183227 1.657631 1.464681 1.655809 1.963555 1.455600 1.652144 1.102355 1.753367 1.224850 1.602133 1.314024 1.487273 1.387487 1.476704 1.818682 1.526072 1.718766 1.551927 1.615591 1.232662 1.247681 1.227836 1.296416 1.372800 1.200277 1.351506 1.634906 1.335765 1.760367 1.405966 1.432269 1.603960 1.405306 1.229459 1.641474 1.576126 1.557522 1.323592 1.048021 1.306489 1.328883 1.476550 1.612384 1.359847 1.472336 1.276909 1.678938 1.790589 1.404867 1.360075 1.660721 1.503674 1.599999 1.529812 2.192500 1.920834 1.494606 1.951513 1.509890 1.675874 1.512594 1.896870 1.694211 1.989526 1.693049 1.814788 2.040389 1.562786 1.941493 2.350652 2.033526 1.675104 1.940101 2.081370 1.769670 1.771847 1.691017 1.799155 1.805706 2.046972 2.107002 2.128942 1.986785 2.287943 3.008992 2.423856 1.950347 3.374696 2.018422 2.145340 2.163146 2.773392 2.821859 2.721502 2.516956 2.347963 2.438188 2.526864 3.137624 2.406006 3.010210 3.072288 3.202699 2.875829 3.325867 2.925610 3.019305 2.911429 2.822156 2.954185 3.012805 2.633670 2.641791 2.696492 2.572536 2.842436 2.684837 2.704941 3.042457 3.180201 2.821497 3.105148 3.695620 2.898840 3.436216 2.974218 2.879695 5.054129 57.413384 57.406765 57.415241 57.409886 57.406085 57.401713 57.406097 57.390987 57.411462 57.401598 57.408236 57.393867 57.393379 57.386989 57.382507 80.060989 105.846116</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.035862389481D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1679S</scalar>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="192">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">1.13238 0.85940 0.94675 0.92568 1.35497 1.12173 0.95277 0.54503 0.34885 0.23981 1.16044 0.82961 0.95413 0.75120 0.82814 0.81472 1.06446 0.22505 0.22594 0.16352 1.17447 0.81367 0.73334 0.60570 0.90181 0.88299 0.72416 0.11598 0.09848 0.02164 1.17435 0.81370 0.75024 0.42347 0.91718 0.88393 0.80132 -0.08116 -0.11724 0.19134 1.17435 0.81370 0.75022 0.42378 0.91821 0.88220 0.80192 -0.08428 -0.11421 0.19104 1.17435 0.81371 0.75365 0.46467 0.91064 0.90509 0.79334 -0.06811 -0.09140 0.16892 1.17435 0.81371 0.75365 0.46461 0.90985 0.90608 0.79315 -0.06691 -0.09320 0.16907 1.17424 0.81414 0.72916 0.64642 0.96998 0.89659 0.82828 0.22880 0.12760 0.06404 1.17436 0.81399 0.75085 0.56466 0.92135 0.91728 0.78175 0.04889 0.21387 0.22614 1.17436 0.81399 0.75086 0.56477 0.92138 0.91659 0.78235 0.05187 0.20968 0.22713 1.17436 0.81402 0.75001 0.55578 0.91614 0.91557 0.78742 0.05895 0.18580 0.23166 1.17436 0.81402 0.75001 0.55579 0.91648 0.91487 0.78778 0.06260 0.18102 0.23284 1.17442 0.81415 0.75567 0.52923 0.93841 0.88691 0.77583 0.14558 0.00792 0.20630 1.17442 0.81415 0.75568 0.52923 0.93842 0.88646 0.77627 0.14782 0.00515 0.20675 1.17443 0.81413 0.75672 0.52990 0.92353 0.90158 0.77315 0.05201 0.08536 0.21649 1.17443 0.81413 0.75672 0.52992 0.92228 0.90296 0.77300 0.04675 0.09295 0.21419 1.17465 0.81384 0.78497 0.32965 0.77641 0.78361 0.94411 0.20567 0.20553 0.10480 0.50288 0.22683 0.50285 0.22668 0.51498 0.22923 0.51497 0.22936 0.51565 0.24062 0.51565 0.24064 0.48509 0.16494 0.51535 0.25365 0.51535 0.25367 0.51546 0.25458 0.51546 0.25458</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O N C C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.427361 -0.017229 -0.072227 0.242864 0.243082 0.175144 0.175634 -0.479236 -0.413141 -0.412985 -0.389705 -0.389772 -0.234416 -0.234341 -0.227291 -0.227331 -0.123233 0.270285 0.270465 0.255793 0.255674 0.243735 0.243707 0.349976 0.231003 0.230981 0.229965 0.229959</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.13403181e-02 -8.22121507e-01 1.25201423e+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">0.1051 -2.0896 3.1823</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8085</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.7836 -91.0586 -111.8520</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3225 -0.6306 9.2399</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.4478 4.1728 -16.6206 0.3225 -0.6306 9.2399</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.9685 -34.3118 51.1916 -0.5650 -13.5937 3.1015 0.7587 -39.5196 -2.4492 -0.2720</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2147.1128 -1417.7101 -769.0001 -5.4259 3.1467 -7.3755 62.3215 12.7937 59.7339 -601.7169 -573.9685 -458.4775 44.3989 2.3637 -2.9249</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">-707.2200828</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.12E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.328E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.2546352,3.1023524,-12.3569876,0.2397891,-0.4688476,6.8696423</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H11N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0413403 -0.8221215 1.2520142</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.00682491"
                        y3="1.62486917"
                        z3="2.17748762">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001278 0.000053727 0.000210052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016888 -0.000058410 -0.000358079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000454 0.000021134 -0.000174279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000070087 0.000061950 0.000031192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000067811 0.000065243 0.000029860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000051730 -0.000021155 -0.000006420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000050403 -0.000017097 -0.000006454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000024380 -0.000017349 -0.000005458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000017550 0.000028171 0.000019280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000017330 0.000024419 0.000022505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000055863 -0.000052602 -0.000035728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000057992 -0.000051271 -0.000035093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000081526 0.000011630 0.000010577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000080188 0.000006449 0.000016899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000089452 -0.000054212 -0.000027077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000087353 -0.000060685 -0.000020874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000045221 0.000074030 0.000357865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000053847 -0.000003703 0.000015544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000050840 -0.000001222 0.000005329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000012926 0.000050613 0.000008297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014983 0.000047992 0.000012155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012611 -0.000049063 -0.000007271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000015442 -0.000049529 -0.000006648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003136 0.000022511 -0.000043784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000041241 0.000006846 -0.000005874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000041064 0.000002127 -0.000000083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000028849 -0.000018486 -0.000005575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000027334 -0.000022056 -0.000000859</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.08796744"
                        y3="2.26372601"
                        z3="-2.65198569"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.00485347"
                        y3="1.15592873"
                        z3="0.77166917"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.20321812"
                        y3="0.27840072"
                        z3="0.41598738"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.18398532"
                        y3="0.22636067"
                        z3="0.45251822"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.76978868"
                        y3="-0.98221113"
                        z3="-0.08623941"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.71140347"
                        y3="-1.01440238"
                        z3="-0.06372339"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0459634"
                        y3="2.5068442"
                        z3="-0.00135582"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.56727366"
                        y3="0.58064718"
                        z3="0.53979597"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.55566903"
                        y3="0.46893683"
                        z3="0.61711132"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.7132923"
                        y3="-1.95078299"
                        z3="-0.48442744"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.62326165"
                        y3="-2.02334244"
                        z3="-0.43435719"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.51765636"
                        y3="-0.39573573"
                        z3="0.1446341"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.47399135"
                        y3="-0.54804621"
                        z3="0.24946574"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.09141698"
                        y3="-1.64633162"
                        z3="-0.36575557"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.00922185"
                        y3="-1.77916626"
                        z3="-0.27442696"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.06858711"
                        y3="2.3640086"
                        z3="-1.46394716"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.83762077"
                        y3="3.10063776"
                        z3="0.29752368"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.94188258"
                        y3="3.0644769"
                        z3="0.32876525"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.8959824"
                        y3="1.54622096"
                        z3="0.93976672"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.91406416"
                        y3="1.41954092"
                        z3="1.02733919"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.39550412"
                        y3="-2.92139026"
                        z3="-0.88041506"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.27543823"
                        y3="-2.97927223"
                        z3="-0.84067766"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.03518472"
                        y3="0.82861672"
                        z3="2.76736885"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.58834413"
                        y3="-0.18176938"
                        z3="0.23186348"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.54991413"
                        y3="-0.38072962"
                        z3="0.36856609"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.8384388"
                        y3="-2.38692669"
                        z3="-0.67213832"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.73213976"
                        y3="-2.55160442"
                        z3="-0.55921214"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H11NO/c16-10-9-15(17)13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,17H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,8,17,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,16.1/rA:28ON1CC3C3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2s8;s8;s8;s9;s10;s11;s12;s1;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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266078</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H11NO)]</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="O"
                        id="a1"
                        x3="0.00683"
                        y3="1.62487"
                        z3="2.17749"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.08797"
                        y3="2.26373"
                        z3="-2.65199"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.00485"
                        y3="1.15593"
                        z3="0.77167"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.20322"
                        y3="0.2784"
                        z3="0.41599"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.18399"
                        y3="0.22636"
                        z3="0.45252"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.76979"
                        y3="-0.98221"
                        z3="-0.08624"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.7114"
                        y3="-1.0144"
                        z3="-0.06372"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.04596"
                        y3="2.50684"
                        z3="-0.00136"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.56727"
                        y3="0.58065"
                        z3="0.5398"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.55567"
                        y3="0.46894"
                        z3="0.61711"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.71329"
                        y3="-1.95078"
                        z3="-0.48443"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.62326"
                        y3="-2.02334"
                        z3="-0.43436"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.51766"
                        y3="-0.39574"
                        z3="0.14463"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.47399"
                        y3="-0.54805"
                        z3="0.24947"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.09142"
                        y3="-1.64633"
                        z3="-0.36576"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.00922"
                        y3="-1.77917"
                        z3="-0.27443"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.06859"
                        y3="2.36401"
                        z3="-1.46395"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.83762"
                        y3="3.10064"
                        z3="0.29752"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.94188"
                        y3="3.06448"
                        z3="0.32877"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.89598"
                        y3="1.54622"
                        z3="0.93977"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.91406"
                        y3="1.41954"
                        z3="1.02734"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.3955"
                        y3="-2.92139"
                        z3="-0.88042"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.27544"
                        y3="-2.97927"
                        z3="-0.84068"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.03519"
                        y3="0.82862"
                        z3="2.76737"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.58834"
                        y3="-0.18177"
                        z3="0.23186"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.54991"
                        y3="-0.38073"
                        z3="0.36857"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.83844"
                        y3="-2.38693"
                        z3="-0.67214"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.73214"
                        y3="-2.5516"
                        z3="-0.55921"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C15H11NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</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/C15H11NO/c16-10-9-15(17)13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,17H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,8,17,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,16.1/rA:28ON1CC3C3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2s8;s8;s8;s9;s10;s11;s12;s1;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-3205.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=000266078-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266078</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000377 0.000075 0.012932 0.003246</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">-9.409756e-07</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">1098.4758863215</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">452</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="O"
                                 id="a1"
                                 x3="0.006825"
                                 y3="1.624869"
                                 z3="2.177488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.087967"
                                 y3="2.263726"
                                 z3="-2.651986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.004853"
                                 y3="1.155929"
                                 z3="0.771669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.203218"
                                 y3="0.278401"
                                 z3="0.415987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.183985"
                                 y3="0.226361"
                                 z3="0.452518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.769789"
                                 y3="-0.982211"
                                 z3="-0.086239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.711403"
                                 y3="-1.014402"
                                 z3="-0.063723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.045963"
                                 y3="2.506844"
                                 z3="-0.001356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.567274"
                                 y3="0.580647"
                                 z3="0.539796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.555669"
                                 y3="0.468937"
                                 z3="0.617111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.713292"
                                 y3="-1.950783"
                                 z3="-0.484427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.623262"
                                 y3="-2.023342"
                                 z3="-0.434357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.517656"
                                 y3="-0.395736"
                                 z3="0.144634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.473991"
                                 y3="-0.548046"
                                 z3="0.249466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.091417"
                                 y3="-1.646332"
                                 z3="-0.365756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.009222"
                                 y3="-1.779166"
                                 z3="-0.274427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.068587"
                                 y3="2.364009"
                                 z3="-1.463947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.837621"
                                 y3="3.100638"
                                 z3="0.297524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.941883"
                                 y3="3.064477"
                                 z3="0.328765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.895982"
                                 y3="1.546221"
                                 z3="0.939767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.914064"
                                 y3="1.419541"
                                 z3="1.027339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.395504"
                                 y3="-2.92139"
                                 z3="-0.880415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.275438"
                                 y3="-2.979272"
                                 z3="-0.840678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.035185"
                                 y3="0.828617"
                                 z3="2.767369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.588344"
                                 y3="-0.181769"
                                 z3="0.231863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.549914"
                                 y3="-0.38073"
                                 z3="0.368566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.838439"
                                 y3="-2.386927"
                                 z3="-0.672138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.73214"
                                 y3="-2.551604"
                                 z3="-0.559212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H11NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H11NO/c16-10-9-15(17)13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,17H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,8,17,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,16.1/rA:28ON1CC3C3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2s8;s8;s8;s9;s10;s11;s12;s1;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.872468 0.000000 1.482015 3.599380 0.000000 2.519369 3.875711 1.534927 0.000000 2.519797 3.871699 1.535026 2.388050 0.000000 3.536020 4.225507 2.430580 1.424512 2.359690 0.000000 3.536189 4.223020 2.430520 2.359499 1.424546 1.481713 0.000000 2.351176 2.662088 1.556994 2.588549 2.588764 3.584154 3.584114 0.000000 3.213773 4.480015 2.645856 1.402615 3.768963 2.462803 3.695692 3.291214 0.000000 3.215172 4.471892 2.646225 3.769083 1.402659 3.695836 2.462752 3.291533 5.124744 0.000000 4.773165 5.070003 3.765828 2.457678 3.743265 1.409568 2.633049 4.816511 2.861198 5.029161 0.000000 4.773716 5.064974 3.765835 3.743006 2.457778 2.632837 1.409545 4.816425 5.028949 2.861192 3.337718 0.000000 4.532248 5.281509 3.899860 2.425843 4.752602 2.819225 4.279147 4.598441 1.418698 6.152737 2.463660 5.423409 0.000000 4.533752 5.271588 3.900147 4.752581 2.425915 4.279120 2.819125 4.598548 6.152652 1.418708 5.423484 2.463597 6.994091 0.000000 5.165613 5.533885 4.328197 2.807315 4.738735 2.430873 3.866782 5.217740 2.460526 6.109826 1.416334 4.730226 1.416393 6.685007 0.000000 5.166806 5.525531 4.328433 4.738661 2.807504 3.866714 2.430891 5.217792 6.109745 2.460593 4.730295 1.416363 6.685030 1.416379 6.102768 0.000000 3.716458 1.192421 2.541948 3.082434 3.080015 3.714585 3.713152 1.469723 3.760735 3.756019 4.769904 4.767171 4.802589 4.797148 5.222498 5.218064 0.000000 2.530293 3.202615 2.171743 2.848283 3.517440 4.101406 4.411749 1.105731 3.066064 4.306089 5.186049 5.731210 4.408015 5.648469 5.296533 6.240017 2.113437 0.000000 2.527903 3.202382 2.171807 3.517284 2.851110 4.413358 4.104196 1.105716 4.304431 3.069898 5.732719 5.189657 5.647519 4.412276 6.240320 5.300812 2.113556 1.780146 0.000000 3.144100 4.724347 2.931796 2.178799 4.315735 3.459242 4.536189 3.234741 1.095609 5.566430 3.956782 5.920605 2.188587 6.740848 3.454704 6.885049 3.903241 2.658108 4.172245 0.000000 3.145885 4.715602 2.932297 4.316012 2.178823 4.536435 3.459221 3.235188 5.566553 1.095619 5.920890 3.956788 6.741025 2.188608 6.885208 3.454761 3.898110 4.175387 2.661450 5.812087 0.000000 5.652227 5.676670 4.616808 3.457788 4.282384 2.186927 2.956797 5.684742 3.956552 5.417441 1.095387 3.180944 3.454444 5.533658 2.183293 4.590589 5.515389 6.161460 6.538815 5.052133 6.407463 0.000000 5.652578 5.672738 4.616702 4.281983 3.457861 2.956414 2.186895 5.684500 5.417118 3.956550 3.180756 1.095391 5.533466 3.454404 4.590392 2.183324 5.513221 6.536500 6.164881 6.407091 5.052142 2.671865 0.000000 0.991353 5.607505 2.022759 2.682543 2.684702 3.458586 3.459652 3.238652 3.381574 3.386075 4.595137 4.597300 4.528287 4.533139 5.028161 5.032044 4.502470 3.450524 3.449713 3.469761 3.474905 5.405492 5.407010 0.000000 5.295254 6.013727 4.814383 3.421219 5.790945 3.914493 5.372892 5.362819 2.181931 7.183923 3.450856 6.513009 1.095337 8.070670 2.177816 7.780168 5.571693 4.984619 6.413339 2.520152 7.712529 4.351656 6.584854 5.308571 0.000000 5.297027 6.002154 4.814706 5.790961 3.421270 5.372883 3.914407 5.362882 7.183866 2.181908 6.513095 3.450819 8.070691 1.095349 7.780162 2.177796 5.565428 6.414866 4.988880 7.712378 2.520112 6.585051 4.351653 5.314124 9.141446 0.000000 6.236677 6.400393 5.422850 3.902868 5.772250 3.425364 4.791143 6.283910 3.448353 7.120586 2.177546 5.478952 2.175973 7.596214 1.095624 6.886074 6.201871 6.329180 7.319227 4.353862 7.935598 2.509375 5.150827 6.052658 2.498459 8.687483 0.000000 6.237973 6.391174 5.423072 5.772149 3.903048 4.791040 3.425398 6.283868 7.120494 3.448404 5.478988 2.177617 7.596230 2.175970 6.886064 1.095616 6.197049 7.318781 6.333593 7.935434 4.353893 5.150985 2.509484 6.056796 8.687484 2.498444 7.573212 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H11NO</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="O"
                                 id="a1"
                                 x3="-0.001486"
                                 y3="1.633896"
                                 z3="-2.084058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.009848"
                                 y3="2.039798"
                                 z3="2.77146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.000299"
                                 y3="1.097726"
                                 z3="-0.702433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.194641"
                                 y3="0.1796"
                                 z3="-0.408163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.193407"
                                 y3="0.177966"
                                 z3="-0.410178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.742072"
                                 y3="-1.094787"
                                 z3="0.039446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.739641"
                                 y3="-1.09571"
                                 z3="0.03835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.001137"
                                 y3="2.410156"
                                 z3="0.135276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.562825"
                                 y3="0.459678"
                                 z3="-0.53839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.561917"
                                 y3="0.456086"
                                 z3="-0.541637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.670629"
                                 y3="-2.100507"
                                 z3="0.375882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.667088"
                                 y3="-2.102664"
                                 z3="0.374061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.498051"
                                 y3="-0.553836"
                                 z3="-0.205458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.496038"
                                 y3="-0.558623"
                                 z3="-0.209199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.052999"
                                 y3="-1.818763"
                                 z3="0.250675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.049768"
                                 y3="-1.822881"
                                 z3="0.247557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.005573"
                                 y3="2.197112"
                                 z3="1.589469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.890338"
                                 y3="2.999636"
                                 z3="-0.148321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.889799"
                                 y3="3.001239"
                                 z3="-0.153701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.905973"
                                 y3="1.436611"
                                 z3="-0.896456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.906111"
                                 y3="1.432544"
                                 z3="-0.900025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.338234"
                                 y3="-3.082495"
                                 z3="0.729558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.33363"
                                 y3="-3.084036"
                                 z3="0.728454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.004516"
                                 y3="0.866748"
                                 z3="-2.711956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.571633"
                                 y3="-0.35772"
                                 z3="-0.298858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.56981"
                                 y3="-0.36388"
                                 z3="-0.303427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.788612"
                                 y3="-2.588376"
                                 z3="0.509441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.784597"
                                 y3="-2.593344"
                                 z3="0.505988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C15H11NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H11NO/c16-10-9-15(17)13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,17H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,8,17,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,16.1/rA:28ON1CC3C3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2s8;s8;s8;s9;s10;s11;s12;s1;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">0.6581511 0.4501462 0.3586314</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= 7750 NPrTT= 40293 LenC2= 7257 LenP2D= 24854.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 192 RedAO= T EigKep= 3.06D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28.</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">0</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">-707.000780350778</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.024732700190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023952349412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.115604334271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090871634081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.870385502685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.245218831586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.204814767857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.334429265172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.219484230978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014669463121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.219883100730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000398869752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220085279031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000202178301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220090271375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004992344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220099204273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008932898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220099174226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000030048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220099456166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000281941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220099601473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220099652856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220099653888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220099654020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220099654022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-707.220099654010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-707.220099654</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.035861425271e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.841879244363e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.332597115860e+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=175378906.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131818 IEndB=      131818 NGot=   402653184 MDV=   230868711</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   230868711 LenY=   230831406</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=  18528 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">Integral accuracy reduced to 1.0D-05 until final iterations.</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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652708 using IRadAn= 2.</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=175255475.</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= 18528 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="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 8.93D-15 1.15D-09 XBig12= 5.60D+02 1.47D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 8.93D-15 1.15D-09 XBig12= 1.11D+02 4.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 8.93D-15 1.15D-09 XBig12= 6.90D-01 1.11D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 8.93D-15 1.15D-09 XBig12= 8.59D-04 5.88D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 8.93D-15 1.15D-09 XBig12= 1.41D-07 5.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 8.93D-15 1.15D-09 XBig12= 1.60D-11 4.35D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.93D-15 1.15D-09 XBig12= 3.07D-15 6.23D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 421 with 87 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 163.48 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">223.851 -0.042 159.685 -0.017 -21.523 106.903</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">434.358 -0.124 328.673 0.016 -79.332 205.920</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">PT1772.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 10:52:17 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.77974 -14.01114 -9.99263 -9.94960 -9.94718 -9.92640 -9.92625 -9.92114 -9.92112 -9.91924 -9.91921 -9.91892 -9.91888 -9.91825 -9.91821 -9.91772 -9.91768 -0.94903 -0.83460 -0.81892 -0.77998 -0.74596 -0.71922 -0.69132 -0.68604 -0.66002 -0.61416 -0.58379 -0.54505 -0.54140 -0.53161 -0.49673 -0.46530 -0.46162 -0.43386 -0.42651 -0.42288 -0.41788 -0.40302 -0.39944 -0.38945 -0.38409 -0.37261 -0.35166 -0.33920 -0.33081 -0.32544 -0.31292 -0.31164 -0.30311 -0.29759 -0.28518 -0.28356 -0.26637 -0.25113 -0.23954 -0.22980 -0.20710</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.07971 -0.06602 -0.04108 -0.01288 -0.01282 -0.00353 0.03845 0.06287 0.08171 0.08662 0.09321 0.11225 0.11409 0.12119 0.12143 0.12629 0.13157 0.13485 0.15463 0.16701 0.16833 0.17060 0.18525 0.19366 0.19624 0.21273 0.21550 0.22108 0.23585 0.25222 0.25758 0.26069 0.26338 0.27334 0.27560 0.28405 0.29292 0.30716 0.31155 0.32153 0.33513 0.33681 0.34386 0.34598 0.35329 0.35520 0.35980 0.36384 0.37126 0.37906 0.38433 0.39605 0.40477 0.41163 0.41188 0.42016 0.42557 0.43020 0.44511 0.45606 0.45942 0.47218 0.48521 0.49836 0.50124 0.51550 0.52342 0.53149 0.54831 0.57285 0.57502 0.59248 0.59551 0.59660 0.60972 0.62162 0.63745 0.64499 0.65553 0.68513 0.68775 0.70062 0.76940 0.78444 0.80838 0.81160 0.81328 0.82311 0.85063 0.86380 0.88371 0.92061 0.92822 0.94004 0.94347 0.97197 0.98740 0.98963 0.99416 1.01622 1.11231 1.11506 1.14390 1.14939 1.17908 1.18348 1.22234 1.22264 1.24607 1.25530 1.28961 1.34022 1.34216 1.39359 1.45646 1.46813 1.70678 22.25702 22.43961 22.47547 22.52387 22.56807 22.58296 22.60819 22.62698 22.65955 22.66891 22.70240 22.72405 22.72815 22.78957 22.80219 31.49223 41.52436</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O N C C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.427364 -0.017242 -0.072195 0.242699 0.243168 0.175151 0.175584 -0.479168 -0.413008 -0.412990 -0.389740 -0.389808 -0.234436 -0.234350 -0.227287 -0.227322 -0.123229 0.270266 0.270439 0.255784 0.255690 0.243742 0.243722 0.349976 0.231014 0.230987 0.229961 0.229959</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.077388 -0.017242 -0.072195 0.242699 0.243168 0.175151 0.175584 0.061536 -0.157224 -0.157300 -0.145998 -0.146086 -0.003422 -0.003363 0.002674 0.002636 -0.123229</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">-5.94310855e-03 -7.61302353e-01 -1.29065139e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.23851313e+02 -4.23306006e-02 1.59685161e+02 -1.73180667e-02 -2.15227796e+01 1.06903495e+02</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">-7.2822 -6.6827 -4.5021 -0.0007 -0.0006 -0.0005 44.0166 54.2319 90.5299</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">44.0149 54.2277 90.5285 127.5308 155.8034 189.9276 194.3146 226.6186 307.1564 312.1555 331.6797 344.5957 373.3109 407.5998 423.7271 478.6062 481.3830 508.3104 541.5452 566.5258 611.6542 620.8779 627.3893 702.3062 744.0991 754.6824 757.0456 774.8028 789.5194 816.0554 881.7560 886.4291 924.6673 953.5590 955.1023 987.6622 989.4808 990.1833 992.3546 996.3889 1017.9036 1025.3158 1034.9346 1105.7827 1106.1669 1156.5219 1171.7461 1175.5529 1188.4259 1229.6880 1235.3126 1287.6570 1294.4953 1299.1382 1311.9938 1375.1913 1407.0659 1438.6488 1443.1206 1446.7630 1465.7372 1485.8852 1596.5726 1597.8780 1617.7379 1620.2402 2209.5762 3010.3207 3068.3374 3127.6050 3128.3438 3135.2057 3136.5354 3147.3992 3148.6804 3165.1752 3165.9080 3560.8058</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">8.1458 6.4995 4.8283 3.6997 6.4350 3.4182 4.7223 3.6552 2.3274 6.5947 1.5343 4.5397 2.9900 6.3807 3.2853 3.1680 6.8802 5.3501 5.8627 3.3501 6.0989 5.9519 4.1066 5.6652 2.2641 1.6848 5.2485 1.8007 2.1470 3.0421 1.3361 1.5174 4.3865 1.4610 1.4261 2.6866 3.2496 1.3497 1.5342 6.3273 3.0992 2.3735 1.8563 1.9219 1.7546 1.4580 1.1206 1.1042 2.2350 1.5637 1.9289 1.7340 1.5626 1.7261 1.6391 9.1440 3.3735 2.2232 1.3341 1.8864 2.6204 4.1810 7.2836 6.5617 7.1221 7.4656 12.4591 1.0583 1.1011 1.0854 1.0855 1.0896 1.0898 1.0948 1.0948 1.1003 1.1003 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0093 0.0113 0.0233 0.0355 0.0920 0.0726 0.1051 0.1106 0.1294 0.3786 0.0995 0.3176 0.2455 0.6246 0.3475 0.4276 0.9394 0.8145 1.0130 0.6335 1.3443 1.3518 0.9524 1.6463 0.7386 0.5654 1.7723 0.6369 0.7885 1.1936 0.6121 0.7025 2.2097 0.7827 0.7665 1.5441 1.8745 0.7797 0.8901 3.7011 1.8919 1.4701 1.1714 1.3846 1.2649 1.1490 0.9065 0.8990 1.8598 1.3932 1.7343 1.6939 1.5428 1.7164 1.6623 10.1886 3.9352 2.7110 1.6370 2.3263 3.3168 5.4388 10.9389 9.8708 10.9819 11.5471 35.8390 5.6507 6.1078 6.2558 6.2588 6.3100 6.3170 6.3899 6.3953 6.4949 6.4979 7.9643</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">3.6968 1.8218 2.8329 0.5255 0.7373 0.3297 0.0191 2.1322 24.0560 2.3654 92.2612 4.0356 2.8147 0.8239 9.6188 2.3693 2.5303 0.6812 0.7354 0.0075 0.3985 7.2142 25.9196 1.0305 83.9198 0.0031 7.2305 84.3878 0.0877 2.9550 0.9221 0.0060 75.2893 1.8972 0.0084 10.8561 30.6224 0.1291 7.0812 3.8126 3.4169 4.7639 1.5928 5.8377 2.5449 0.3960 0.6013 0.4550 3.2306 3.1562 3.8067 37.6383 10.0291 0.7523 40.3029 5.6009 0.5058 40.1884 4.4880 22.0441 3.7991 0.6406 0.7594 1.3700 1.5085 11.2739 7.6769 5.5931 2.5419 2.3678 0.9970 5.0113 2.0463 3.8706 39.9220 55.1650 6.6459 14.1457</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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