<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257826</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-6.63288"
                        y3="1.12666"
                        z3="0.48911"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.65904"
                        y3="-1.09559"
                        z3="-0.24355"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.65922"
                        y3="1.06589"
                        z3="-0.3156"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.09899"
                        y3="-0.01183"
                        z3="-0.19247"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.35259"
                        y3="-0.01452"
                        z3="-0.65719"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.39796"
                        y3="0.01652"
                        z3="0.68561"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.83969"
                        y3="-0.00928"
                        z3="-0.42928"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.88369"
                        y3="0.00934"
                        z3="0.46158"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.54422"
                        y3="-1.21971"
                        z3="-0.33314"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.53015"
                        y3="1.20613"
                        z3="-0.30292"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.58102"
                        y3="-1.20973"
                        z3="0.39282"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.58047"
                        y3="1.22138"
                        z3="0.31156"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.61662"
                        y3="-0.00376"
                        z3="0.00471"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.92381"
                        y3="-1.21561"
                        z3="-0.11918"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.90764"
                        y3="1.20662"
                        z3="-0.08593"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.95745"
                        y3="-1.22272"
                        z3="0.18006"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.95691"
                        y3="1.22079"
                        z3="0.09834"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.64058"
                        y3="-0.00437"
                        z3="0.03331"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.09225"
                        y3="0.06908"
                        z3="0.23813"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.88502"
                        y3="-1.20339"
                        z3="0.14419"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.04713"
                        y3="-0.9079"
                        z3="-1.24105"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.05032"
                        y3="0.85349"
                        z3="-1.28035"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.08767"
                        y3="-0.84844"
                        z3="1.30967"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.09055"
                        y3="0.91167"
                        z3="1.26758"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.01563"
                        y3="-2.16647"
                        z3="-0.42662"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.99351"
                        y3="2.15067"
                        z3="-0.37378"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.04415"
                        y3="-2.15158"
                        z3="0.50681"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.04303"
                        y3="2.16861"
                        z3="0.36246"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.45378"
                        y3="-2.1657"
                        z3="-0.04724"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.45359"
                        y3="2.1507"
                        z3="0.0184"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.51225"
                        y3="-2.16614"
                        z3="0.1260"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.51121"
                        y3="2.15885"
                        z3="-0.01864"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.61061"
                        y3="-1.91497"
                        z3="0.93328"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.75188"
                        y3="-1.70252"
                        z3="-0.82378"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.96166"
                        y3="-0.99829"
                        z3="0.2588"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C16H15NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H15NO3/c1-12(18)15-8-4-13(5-9-15)2-3-14-6-10-16(11-7-14)17(19)20/h4-11H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,5,6,9,10,11,12,14,15,16,17,19,7,8,13,18,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35O1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s7;s8;s8;;s9s13;s10s13;s11;s12;s4s16s17;s1s13;s19;s5;s5;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4229.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=000257826.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257826</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">19 4 4 18 6 7 21 22 8 23 24 9 10 11 12 14 25 15 26 16 27 17 28 14 15 19 29 30 18 31 18 32 20 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.214 1.221 1.2209 1.4758 1.5386 1.5045 1.1101 1.1105 1.5025 1.1108 1.1111 1.4038 1.4035 1.4061 1.4061 1.3961 1.0884 1.3945 1.0887 1.3928 1.0901 1.3929 1.0903 1.4014 1.4057 1.4958 1.0903 1.0955 1.4045 1.0958 1.4045 1.0959 1.5022 1.0974 1.0972 1.102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 3 6 6 6 7 7 21 5 5 5 8 8 23 5 5 9 6 6 11 7 7 14 7 7 15 8 8 16 8 8 17 14 14 15 9 9 13 10 10 13 11 11 18 12 12 18 4 4 16 1 1 13 19 19 19 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 18 18 7 21 22 21 22 22 8 23 24 23 24 24 9 10 10 11 12 12 14 25 25 15 26 26 16 27 27 17 28 28 15 19 19 13 29 29 13 30 30 18 31 31 18 32 32 16 17 17 13 20 20 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">124.6699 117.656 117.6742 110.4811 109.9386 109.9497 110.7608 110.5696 105.0112 110.6175 109.7752 109.7799 110.8705 110.8261 104.8207 120.2278 120.1932 119.5777 120.1203 120.1189 119.7596 120.2581 120.0289 119.7129 120.0176 120.1967 119.7857 120.374 119.9815 119.6445 120.3766 119.9764 119.647 119.312 122.9305 117.7568 120.3056 119.2023 120.4919 120.5279 120.4897 118.9823 119.2443 121.0572 119.6985 119.241 121.0529 119.7061 119.4893 119.5063 121.0044 120.9326 121.0553 118.0111 111.8595 112.1168 110.5762 108.0017 106.87 107.1563</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">2 2 3 3 7 7 7 21 21 21 22 22 22 6 6 21 21 22 22 5 5 23 23 24 24 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 25 25 7 7 26 26 8 8 27 27 8 8 28 28 15 15 19 19 14 14 19 19 14 14 15 15 11 11 31 31 12 12 32 32 1 1 1 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">16 17 16 17 8 23 24 8 23 24 8 23 24 9 10 9 10 9 10 11 12 11 12 11 12 14 25 14 25 15 26 15 26 16 27 16 27 17 28 17 28 13 29 13 29 13 30 13 30 18 31 18 31 18 32 18 32 9 29 9 29 10 30 10 30 1 20 1 20 4 17 4 17 4 16 4 16 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">0.0337 -179.975 179.9925 -0.0162 179.9173 57.2503 -57.4686 57.3692 -65.2978 179.9834 -57.7679 179.5651 64.8463 -91.8608 87.7322 30.205 -150.202 146.1886 -34.2183 -90.3571 89.2434 31.6693 -148.7302 147.6408 -32.7587 179.8806 -0.1958 0.2851 -179.7914 -179.7207 0.28 -0.125 179.8757 179.7455 -0.2862 0.1436 -179.8881 -179.7435 0.2883 -0.1416 179.8902 -0.1567 -179.9971 179.9195 0.0791 -0.1637 179.7207 179.8355 -0.28 -0.0803 179.9094 179.9512 -0.0591 0.0764 -179.9123 -179.9553 0.0561 -0.1309 179.7075 -179.8363 0.0021 0.2916 -179.5945 -179.9878 0.126 171.6587 -8.7141 -8.0511 171.5761 -179.9941 0.0148 0.0161 -179.975 179.996 -0.0128 -0.0151 179.976 -114.9598 123.542 4.026 65.4135 -56.0847 -175.6008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">189</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11325 NPrTT= 58435 LenC2= 9039 LenP2D= 29180.</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= 230 RedAO= T EigKep= 6.30D-04 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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 11 out of a maximum of 189</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="99">0.00141 0.00255 0.00689 0.00708 0.00732 0.00797 0.01488 0.01582 0.01656 0.01674 0.02000 0.02028 0.02053 0.02065 0.02073 0.02077 0.02092 0.02100 0.02103 0.02104 0.02108 0.02116 0.02128 0.02169 0.03440 0.04165 0.04170 0.05445 0.05477 0.07127 0.07202 0.09008 0.09180 0.09877 0.12746 0.12753 0.15257 0.15735 0.15992 0.15999 0.16000 0.16000 0.16000 0.16002 0.16014 0.16043 0.16071 0.19439 0.21941 0.22000 0.22002 0.22314 0.22936 0.22990 0.23965 0.24753 0.24983 0.24988 0.25000 0.25000 0.25047 0.25069 0.26503 0.28736 0.31345 0.31979 0.32140 0.32478 0.32506 0.32543 0.32579 0.32921 0.33494 0.33879 0.33987 0.34147 0.34164 0.34193 0.34761 0.34792 0.34796 0.34937 0.34989 0.37825 0.41392 0.41611 0.41755 0.41812 0.44744 0.44756 0.45002 0.45477 0.45655 0.45663 0.47110 0.49266 0.68472 0.94977 0.97789</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.16008319D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00050131 0.00000028</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000029 0.00000023</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="179">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="179">2.39334 2.44166 2.44151 2.80095 2.96255 2.87090 2.09042 2.09094 2.86824 2.08992 2.08996 2.68121 2.68606 2.68540 2.68552 2.66490 2.07302 2.65725 2.07333 2.66042 2.07148 2.66039 2.07149 2.68395 2.68710 2.84252 2.06963 2.06973 2.66868 2.06585 2.66879 2.06583 2.88309 2.09018 2.09006 2.07927 2.16376 2.05970 2.05973 1.95155 1.89459 1.89286 1.92794 1.92682 1.86763 1.95221 1.89260 1.89274 1.92779 1.92799 1.86800 2.10938 2.10786 2.06551 2.10644 2.10686 2.06935 2.11144 2.08307 2.08864 2.11064 2.08311 2.08940 2.11599 2.08370 2.08346 2.11582 2.08386 2.08348 2.07167 2.14156 2.06994 2.10239 2.08212 2.09867 2.10472 2.12075 2.05770 2.06907 2.13025 2.08385 2.06921 2.13005 2.08392 2.07809 2.07816 2.12692 2.10394 2.10405 2.07520 1.93960 1.93775 1.90265 1.87520 1.90384 1.90419 0.00251 3.14018 -3.13995 -0.00228 3.13971 1.00960 -1.01303 1.00848 -1.12162 3.13893 -1.01484 3.13824 1.11561 -1.60345 1.50571 0.50854 -2.66548 2.57072 -0.60330 -1.56331 1.54275 0.54649 -2.63063 2.60976 -0.56736 3.10995 -0.04048 0.00002 3.13277 -3.10915 0.04222 0.00081 -3.13101 3.10719 -0.04282 0.00038 3.13355 -3.10729 0.04288 -0.00048 -3.13350 -0.00127 3.13595 -3.13400 0.00323 -0.00039 -3.13694 3.13139 -0.00516 -0.00084 3.13624 -3.13401 0.00306 0.00105 -3.13618 3.13407 -0.00316 0.00167 -3.13551 3.13846 0.00128 -0.00085 3.13587 -3.13784 -0.00112 3.13212 -0.01115 -0.01427 3.12564 3.13900 0.00144 0.00180 -3.13576 -3.13910 -0.00155 -0.00176 3.13580 -2.10046 2.09663 -0.00155 1.04281 -1.04328 -3.14147</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="179">0.00007 0.00001 0.00001 0.00013 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="179">0.00005 0.00007 0.00007 0.00017 0.00004 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 -0.00003 0.00003 -0.00003 -0.00007 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00004 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00005 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00008 0.00004 0.00004 -0.00008 0.00004 0.00004 -0.00006 -0.00006 0.00012 -0.00004 0.00002 0.00002 0.00008 -0.00023 -0.00002 0.00000 0.00017 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00004 -0.00002 -0.00004 0.00000 -0.00007 -0.00031 -0.00047 -0.00032 -0.00048 -0.00030 -0.00045 0.00005 -0.00016 0.00004 -0.00017 0.00006 -0.00015 -0.00013 -0.00014 0.00002 0.00001 0.00012 0.00012 -0.00004 -0.00003 -0.00016 -0.00017 0.00005 0.00004 0.00015 0.00017 -0.00005 -0.00004 0.00000 -0.00008 0.00002 -0.00007 0.00003 0.00007 0.00002 0.00007 0.00002 -0.00005 0.00002 -0.00005 0.00000 0.00006 -0.00002 0.00005 -0.00001 0.00007 -0.00005 0.00003 -0.00001 -0.00005 0.00003 -0.00001 0.00082 0.00065 0.00078 0.00061 -0.00006 -0.00008 0.00001 -0.00001 0.00005 0.00007 -0.00001 0.00001 -0.00169 -0.00159 -0.00145 -0.00153 -0.00142 -0.00128</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="179">0.00003 -0.00006 -0.00006 0.00029 -0.00005 -0.00002 0.00001 0.00001 0.00004 0.00001 0.00001 -0.00003 0.00000 -0.00004 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 0.00005 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00007 0.00003 0.00004 -0.00006 -0.00001 -0.00001 0.00004 0.00005 -0.00001 -0.00009 -0.00001 0.00000 0.00006 0.00005 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00006 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00005 -0.00003 0.00000 0.00002 0.00003 -0.00003 0.00000 0.00001 0.00003 -0.00003 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 -0.00003 0.00007 0.00006 -0.00011 0.00005 -0.00003 0.00007 -0.00002 0.00003 0.00001 -0.00007 0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00004 -0.00002 -0.00004 -0.00005 -0.00002 -0.00001 -0.00003 0.00000 -0.00032 -0.00002 -0.00034 -0.00004 -0.00030 0.00001 -0.00011 0.00024 -0.00013 0.00021 -0.00009 0.00026 0.00015 0.00017 -0.00015 -0.00012 -0.00023 -0.00018 0.00007 0.00012 0.00024 0.00024 -0.00009 -0.00010 -0.00024 -0.00025 0.00010 0.00009 0.00015 0.00012 0.00012 0.00010 0.00001 0.00006 -0.00004 0.00001 -0.00003 0.00011 -0.00003 0.00012 0.00002 -0.00011 0.00003 -0.00011 -0.00006 -0.00004 -0.00008 -0.00005 -0.00002 -0.00006 0.00000 -0.00005 0.00027 0.00050 0.00026 0.00049 0.00015 0.00016 0.00001 0.00002 -0.00014 -0.00015 -0.00001 -0.00002 0.00013 0.00005 0.00011 -0.00010 -0.00017 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="179">0.00008 0.00002 0.00002 0.00046 -0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00008 0.00000 0.00008 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00006 -0.00004 -0.00006 -0.00004 0.00002 -0.00004 0.00002 -0.00002 -0.00014 0.00007 0.00007 -0.00005 -0.00001 -0.00002 0.00002 0.00002 0.00004 -0.00008 0.00000 0.00000 0.00003 0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00005 -0.00006 -0.00012 0.00008 0.00004 -0.00012 0.00008 0.00004 -0.00010 -0.00010 0.00020 0.00003 -0.00010 0.00007 0.00005 -0.00016 -0.00003 0.00004 0.00018 -0.00006 0.00002 0.00004 0.00002 0.00003 -0.00004 -0.00002 -0.00006 -0.00003 -0.00001 -0.00004 -0.00005 -0.00003 -0.00007 -0.00063 -0.00049 -0.00066 -0.00052 -0.00059 -0.00045 -0.00006 0.00008 -0.00010 0.00004 -0.00003 0.00011 0.00001 0.00003 -0.00013 -0.00011 -0.00011 -0.00005 0.00003 0.00009 0.00009 0.00007 -0.00004 -0.00006 -0.00008 -0.00008 0.00005 0.00005 0.00015 0.00005 0.00014 0.00003 0.00004 0.00014 -0.00001 0.00008 -0.00002 0.00006 0.00000 0.00007 0.00001 -0.00005 0.00001 -0.00006 -0.00008 0.00003 -0.00013 -0.00002 -0.00002 -0.00011 0.00003 -0.00006 0.00109 0.00115 0.00104 0.00110 0.00009 0.00008 0.00002 0.00001 -0.00009 -0.00008 -0.00003 -0.00001 -0.00157 -0.00153 -0.00134 -0.00163 -0.00160 -0.00140</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="179">2.39342 2.44168 2.44153 2.80140 2.96254 2.87090 2.09041 2.09093 2.86830 2.08991 2.08995 2.68119 2.68607 2.68536 2.68549 2.66491 2.07303 2.65723 2.07333 2.66050 2.07148 2.66047 2.07149 2.68395 2.68713 2.84249 2.06962 2.06973 2.66862 2.06581 2.66873 2.06578 2.88311 2.09014 2.09008 2.07925 2.16362 2.05976 2.05980 1.95151 1.89458 1.89284 1.92796 1.92685 1.86767 1.95213 1.89260 1.89274 1.92782 1.92801 1.86803 2.10939 2.10786 2.06550 2.10642 2.10683 2.06941 2.11144 2.08305 2.08865 2.11065 2.08310 2.08939 2.11599 2.08366 2.08351 2.11581 2.08382 2.08352 2.07166 2.14157 2.06995 2.10240 2.08208 2.09870 2.10473 2.12080 2.05765 2.06896 2.13033 2.08389 2.06909 2.13013 2.08396 2.07799 2.07807 2.12712 2.10397 2.10395 2.07527 1.93965 1.93758 1.90262 1.87523 1.90402 1.90414 0.00253 3.14021 -3.13993 -0.00224 3.13967 1.00958 -1.01309 1.00846 -1.12163 3.13889 -1.01489 3.13820 1.11554 -1.60408 1.50523 0.50788 -2.66600 2.57013 -0.60375 -1.56337 1.54283 0.54640 -2.63059 2.60974 -0.56725 3.10997 -0.04045 -0.00011 3.13266 -3.10926 0.04216 0.00084 -3.13092 3.10728 -0.04275 0.00033 3.13349 -3.10737 0.04280 -0.00044 -3.13345 -0.00112 3.13600 -3.13386 0.00326 -0.00035 -3.13680 3.13138 -0.00508 -0.00086 3.13629 -3.13401 0.00314 0.00106 -3.13623 3.13408 -0.00321 0.00160 -3.13548 3.13834 0.00126 -0.00087 3.13576 -3.13781 -0.00118 3.13321 -0.01000 -0.01323 3.12674 3.13909 0.00152 0.00182 -3.13575 -3.13919 -0.00162 -0.00178 3.13579 -2.10203 2.09510 -0.00289 1.04118 -1.04488 3.14032</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">0.000130 0.000014 0.003193 0.000501</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">-7.276348e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">19 4 4 18 6 7 21 22 8 23 24 9 10 11 12 14 25 15 26 16 27 17 28 14 15 19 29 30 18 31 18 32 20 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2665 1.2921 1.292 1.4822 1.5677 1.5192 1.1062 1.1065 1.5178 1.1059 1.106 1.4188 1.4214 1.4211 1.4211 1.4102 1.097 1.4062 1.0972 1.4078 1.0962 1.4078 1.0962 1.4203 1.422 1.5042 1.0952 1.0953 1.4122 1.0932 1.4123 1.0932 1.5257 1.1061 1.106 1.1003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 3 6 6 6 7 7 21 5 5 5 8 8 23 5 5 9 6 6 11 7 7 14 7 7 15 8 8 16 8 8 17 14 14 15 9 9 13 10 10 13 11 11 18 12 12 18 4 4 16 1 1 13 19 19 19 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 18 18 7 21 22 21 22 22 8 23 24 23 24 24 9 10 10 11 12 12 14 25 25 15 26 26 16 27 27 17 28 28 15 19 19 13 29 29 13 30 30 18 31 31 18 32 32 16 17 17 13 20 20 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">123.9742 118.0119 118.0139 111.8157 108.5522 108.4529 110.4627 110.3987 107.0075 111.8536 108.4381 108.446 110.4544 110.4657 107.0284 120.8585 120.7714 118.3449 120.6903 120.7142 118.565 120.9764 119.3512 119.6704 120.9307 119.3532 119.7137 121.2375 119.3872 119.3735 121.2274 119.3962 119.3746 118.6982 122.7024 118.5989 120.4579 119.2965 120.2451 120.5917 121.51 117.8976 118.5492 122.0544 119.3959 118.5569 122.0426 119.4 119.0659 119.0699 121.8638 120.5469 120.5531 118.8999 111.131 111.0246 109.0139 107.4408 109.0821 109.1023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">2 2 3 3 7 7 7 21 21 21 22 22 22 6 6 21 21 22 22 5 5 23 23 24 24 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 25 25 7 7 26 26 8 8 27 27 8 8 28 28 15 15 19 19 14 14 19 19 14 14 15 15 11 11 31 31 12 12 32 32 1 1 1 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">16 17 16 17 8 23 24 8 23 24 8 23 24 9 10 9 10 9 10 11 12 11 12 11 12 14 25 14 25 15 26 15 26 16 27 16 27 17 28 17 28 13 29 13 29 13 30 13 30 18 31 18 31 18 32 18 32 9 29 9 29 10 30 10 30 1 20 1 20 4 17 4 17 4 16 4 16 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">0.1436 179.9189 -179.9057 -0.1304 179.8919 57.8457 -58.0423 57.7819 -64.2644 179.8476 -58.146 179.8077 63.9197 -91.8709 86.271 29.1372 -152.7209 147.2914 -34.5668 -89.571 88.3933 31.3118 -150.7238 149.5283 -32.5073 178.1872 -2.3195 0.0012 179.4945 -178.1414 2.4188 0.0463 -179.3935 178.0289 -2.4537 0.0216 179.539 -178.0346 2.4566 -0.0278 -179.5365 -0.073 179.6767 -179.5647 0.185 -0.0223 -179.7333 179.4155 -0.2955 -0.0481 179.6931 -179.5656 0.1756 0.0602 -179.6896 179.5691 -0.1808 0.0959 -179.6514 179.8208 0.0735 -0.0488 179.6724 -179.7851 -0.0639 179.4571 -0.6391 -0.8177 179.086 179.8512 0.0825 0.103 -179.6657 -179.8572 -0.0885 -0.1006 179.6681 -120.3475 120.128 -0.0891 59.7488 -59.7757</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.632884"
                                 y3="1.126661"
                                 z3="0.489109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.659036"
                                 y3="-1.095588"
                                 z3="-0.243546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.659223"
                                 y3="1.065891"
                                 z3="-0.315602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.098994"
                                 y3="-0.011829"
                                 z3="-0.192471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.352591"
                                 y3="-0.01452"
                                 z3="-0.657187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.39796"
                                 y3="0.016519"
                                 z3="0.685607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.839687"
                                 y3="-0.00928"
                                 z3="-0.429283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.883686"
                                 y3="0.009337"
                                 z3="0.46158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.544217"
                                 y3="-1.219706"
                                 z3="-0.33314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.530151"
                                 y3="1.206131"
                                 z3="-0.302919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.581017"
                                 y3="-1.209732"
                                 z3="0.392818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.580474"
                                 y3="1.221378"
                                 z3="0.311556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.616616"
                                 y3="-0.003755"
                                 z3="0.004713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.923811"
                                 y3="-1.215607"
                                 z3="-0.119177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.907642"
                                 y3="1.206623"
                                 z3="-0.085931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.957452"
                                 y3="-1.222717"
                                 z3="0.180059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.956911"
                                 y3="1.220789"
                                 z3="0.09834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.640577"
                                 y3="-0.004373"
                                 z3="0.033306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.092254"
                                 y3="0.06908"
                                 z3="0.238133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.885018"
                                 y3="-1.20339"
                                 z3="0.144189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.047126"
                                 y3="-0.907898"
                                 z3="-1.241045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.050318"
                                 y3="0.853493"
                                 z3="-1.280353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.087669"
                                 y3="-0.848441"
                                 z3="1.309667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.090546"
                                 y3="0.911673"
                                 z3="1.267578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.015629"
                                 y3="-2.166474"
                                 z3="-0.426622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.993513"
                                 y3="2.150672"
                                 z3="-0.373782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.044147"
                                 y3="-2.15158"
                                 z3="0.506809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.043025"
                                 y3="2.168609"
                                 z3="0.362463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.453783"
                                 y3="-2.165702"
                                 z3="-0.047235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.453588"
                                 y3="2.150703"
                                 z3="0.018398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.512249"
                                 y3="-2.166142"
                                 z3="0.126003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.511207"
                                 y3="2.158855"
                                 z3="-0.018642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.610605"
                                 y3="-1.914966"
                                 z3="0.933283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.75188"
                                 y3="-1.702523"
                                 z3="-0.823776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.961659"
                                 y3="-0.998293"
                                 z3="0.2588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO3/c1-12(18)15-8-4-13(5-9-15)2-3-14-6-10-16(11-7-14)17(19)20/h4-11H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,5,6,9,10,11,12,14,15,16,17,19,7,8,13,18,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35O1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s7;s8;s8;;s9s13;s10s13;s11;s12;s4s16s17;s1s13;s19;s5;s5;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 13.496307 0.000000 13.316582 2.162680 0.000000 12.800837 1.220979 1.220860 0.000000 6.485242 7.106527 7.102781 6.468301 0.000000 7.120660 6.426599 6.427053 5.768328 1.538631 0.000000 5.010843 8.569881 8.567403 7.942213 1.504467 2.500142 0.000000 8.589595 4.951972 4.952380 4.265800 2.500629 1.502538 3.828510 0.000000 4.785262 9.204526 9.483015 8.728336 2.522044 3.350000 1.403829 4.663524 0.000000 4.179239 9.473257 9.190453 8.715375 2.521361 3.311524 1.403543 4.636672 2.426066 0.000000 9.505997 4.128950 4.723567 3.762140 3.337229 2.520943 4.653983 1.406104 5.176402 5.696006 0.000000 9.215555 4.723467 4.129612 3.762290 3.326977 2.520906 4.647707 1.406081 5.712879 5.147456 2.432468 0.000000 2.361740 11.331110 11.330988 10.717427 4.315106 5.060632 2.810644 6.516351 2.426421 2.431419 7.308278 7.307066 0.000000 3.632535 10.584258 10.827946 10.095101 3.806005 4.565470 2.427955 5.963622 1.396093 2.800154 6.524949 6.959177 1.401397 0.000000 2.786397 10.815716 10.570298 10.081108 3.802093 4.533192 2.423375 5.939086 2.794121 1.394477 6.940509 6.500297 1.405658 2.422512 0.000000 10.852203 2.737546 3.575328 2.488218 4.553811 3.802797 5.954036 2.428521 6.521893 6.944175 1.392842 2.808373 8.662058 7.886945 8.236027 0.000000 10.597420 3.575468 2.738217 2.488461 4.546275 3.802799 5.949118 2.428543 6.957504 6.499477 2.808422 1.392853 8.661041 8.251613 7.866724 2.444872 0.000000 11.339220 2.311185 2.311306 1.475809 5.040695 4.292520 6.496756 2.789992 7.296066 7.279952 2.413281 2.413278 9.257237 8.650958 8.634395 1.404478 1.404511 0.000000 1.213980 12.813425 12.802360 12.199119 5.809675 6.505834 4.305335 7.979293 3.817838 3.778121 8.768404 8.749251 1.495760 2.545631 2.484261 10.132557 10.115913 10.735037 0.000000 2.368898 13.550032 13.740724 13.042919 6.687916 7.404261 5.216333 8.857856 4.366997 4.997055 9.469302 9.772566 2.569869 2.972921 3.837432 10.842547 11.109733 11.588325 1.502158 0.000000 7.106692 6.782539 7.051766 6.298987 1.110101 2.182805 2.163272 2.732817 2.675253 3.393319 3.109300 3.721380 4.821787 4.047463 4.550722 4.260903 4.728380 4.941142 6.299685 6.983048 0.000000 6.821715 7.063237 6.781873 6.304467 1.110474 2.183226 2.161143 2.736293 3.378594 2.688736 3.739027 3.096866 4.820513 4.542406 4.053430 4.744014 4.253655 4.946325 6.279020 7.278270 1.761832 0.000000 7.052672 6.756953 7.035019 6.252389 2.181231 1.110805 2.728157 2.163495 3.124656 3.697929 2.681031 3.390347 4.954462 4.274152 4.704625 4.048619 4.551929 4.803178 6.338886 7.078325 2.554963 3.102229 0.000000 6.771761 7.032614 6.758532 6.251883 2.181496 1.111078 2.730072 2.163144 3.747940 3.069400 3.386445 2.685077 4.958852 4.750102 4.231370 4.548767 4.051105 4.802640 6.324297 7.375228 3.102093 2.552485 1.760620 0.000000 5.744767 8.742433 9.258162 8.399073 2.729425 3.439175 2.164359 4.552770 1.088354 3.413869 4.766130 5.757309 3.410064 2.154026 3.882469 6.077535 6.886245 7.013650 4.696645 4.996429 2.474329 3.702905 3.029154 4.096496 0.000000 4.828762 9.242390 8.720664 8.378422 2.731483 3.375805 2.166134 4.507307 3.415315 1.088650 5.727680 4.717482 3.415477 3.888793 2.153596 6.862979 6.041120 6.987209 4.637579 5.953558 3.727656 2.506103 4.019950 2.927880 4.317526 0.000000 9.275669 4.793261 5.685719 4.637813 3.415591 2.728104 4.533198 2.167338 4.756783 5.731848 1.090092 3.420909 7.016482 6.073255 6.859494 2.151810 3.898511 3.402374 8.438278 8.986687 2.995857 4.075683 2.484061 3.711987 4.165729 5.965527 0.000000 8.739170 5.685929 4.794272 4.638227 3.397751 2.728031 4.521672 2.167411 5.745201 4.720491 3.421044 1.090270 7.014126 6.876629 6.044577 3.898640 2.151995 3.402568 8.402752 9.546097 4.050292 2.968242 3.717957 2.492247 5.990682 4.103172 4.322600 0.000000 3.984445 11.165949 11.576447 10.771321 4.671124 5.370154 3.410222 6.719613 2.150138 3.890372 7.113082 7.815485 2.168693 1.090287 3.416481 8.466980 9.068037 9.348006 2.785727 2.621753 4.735597 5.479655 4.919466 5.643571 2.467495 4.979021 6.521523 7.820653 0.000000 2.453480 11.580045 11.170629 10.773950 4.686447 5.342043 3.420296 6.703947 3.889593 2.166811 7.805023 7.101240 2.160661 3.410518 1.095549 9.063757 8.462129 9.346037 2.658320 4.144589 5.509823 4.770565 5.593322 4.872864 4.977922 2.491139 7.808248 6.505742 4.316904 0.000000 11.627054 2.427210 3.905195 2.694485 5.376759 4.690900 6.731084 3.428508 7.134442 7.819949 2.171536 3.904033 9.382260 8.492982 9.072763 1.095798 3.432269 2.167558 10.838094 11.437872 4.923403 5.649164 4.765953 5.507050 6.551228 7.823657 2.497349 4.994301 8.967705 9.951531 0.000000 11.203303 3.905784 2.428318 2.695024 5.365429 4.690882 6.723339 3.428543 7.828959 7.111204 3.904140 2.171549 9.380543 9.085518 8.472797 3.432369 1.095854 2.167716 10.810480 11.882977 5.628290 4.909521 5.511436 4.769913 7.840568 6.514413 4.994230 2.497450 9.953575 8.964875 4.327415 0.000000 3.073968 13.346898 13.657729 12.900510 6.730827 7.274061 5.315062 8.722295 4.315406 5.283895 9.234467 9.731348 2.913926 2.969114 4.253131 10.617457 11.054523 11.447682 2.165262 1.097412 6.987213 7.456669 6.793086 7.280595 4.798583 6.289306 8.668483 9.585757 2.382470 4.692483 11.154939 11.882629 0.000000 3.121235 13.437176 13.703286 12.976978 6.620272 7.506900 5.210790 8.896944 4.263598 5.153111 9.424750 9.845355 2.851589 2.954915 4.134880 10.766972 11.138862 11.550168 2.168256 1.097185 6.764560 7.186975 7.215294 7.617518 4.775464 6.139354 8.907424 9.682106 2.469575 4.564948 11.313604 11.933801 1.775485 0.000000 2.516767 14.629646 14.777042 14.102437 7.726885 8.431799 6.239403 9.898851 5.454181 5.888658 10.545648 10.773407 3.498997 4.061319 4.627694 11.921484 12.124454 12.643381 2.152763 1.101978 8.055901 8.269669 8.119018 8.336882 6.098338 6.777530 10.075105 10.494461 3.709676 4.720226 12.529161 12.869225 1.766512 1.769598 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6678602 0.0901688 0.0866490</array>
                  </module>
               </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="C"
                                 id="a6"
                                 x3="0.411397"
                                 y3="0.012714"
                                 z3="0.688265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.860362"
                                 y3="0.0007"
                                 z3="-0.484284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.916687"
                                 y3="0.006982"
                                 z3="0.493826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.587869"
                                 y3="-1.215516"
                                 z3="-0.416164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.570582"
                                 y3="1.221695"
                                 z3="-0.325715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.632119"
                                 y3="-1.217754"
                                 z3="0.406845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.634869"
                                 y3="1.225026"
                                 z3="0.351873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.685661"
                                 y3="0.006077"
                                 z3="-0.03744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.980904"
                                 y3="-1.216684"
                                 z3="-0.196769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.959417"
                                 y3="1.226675"
                                 z3="-0.105733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.022321"
                                 y3="-1.23706"
                                 z3="0.185587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.025109"
                                 y3="1.231024"
                                 z3="0.130176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.701154"
                                 y3="-0.00626"
                                 z3="0.049047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.170704"
                                 y3="0.063853"
                                 z3="0.194767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.959939"
                                 y3="-1.240717"
                                 z3="0.248203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.039575"
                                 y3="-0.897388"
                                 z3="-1.249075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.03931"
                                 y3="0.881287"
                                 z3="-1.266874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.094281"
                                 y3="-0.868723"
                                 z3="1.276143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.098054"
                                 y3="0.909515"
                                 z3="1.254577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.057586"
                                 y3="-2.167198"
                                 z3="-0.544635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.026023"
                                 y3="2.172298"
                                 z3="-0.385421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.092787"
                                 y3="-2.165108"
                                 z3="0.521961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.097803"
                                 y3="2.177886"
                                 z3="0.424247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.515954"
                                 y3="-2.171351"
                                 z3="-0.15443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.516761"
                                 y3="2.161958"
                                 z3="0.013435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.586663"
                                 y3="-2.171124"
                                 z3="0.121293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.591498"
                                 y3="2.1600"
                                 z3="0.024023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.592754"
                                 y3="-1.895917"
                                 z3="1.060172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.863432"
                                 y3="-1.801989"
                                 z3="-0.699913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.021449"
                                 y3="-1.010558"
                                 z3="0.423948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO3/c1-12(18)15-8-4-13(5-9-15)2-3-14-6-10-16(11-7-14)17(19)20/h4-11H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,5,6,9,10,11,12,14,15,16,17,19,7,8,13,18,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35O1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s7;s8;s8;;s9s13;s10s13;s11;s12;s4s16s17;s1s13;s19;s5;s5;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 13.732503 0.000000 13.537934 2.281319 0.000000 12.987029 1.292072 1.291992 0.000000 6.590021 7.222983 7.218509 6.538273 0.000000 7.270048 6.526523 6.526660 5.819324 1.567712 0.000000 5.102696 8.704221 8.701317 8.031495 1.519213 2.556542 0.000000 8.753010 5.039609 5.039600 4.301990 2.555958 1.517807 3.901646 0.000000 4.865782 9.352957 9.642921 8.838584 2.555837 3.424019 1.418833 4.755376 0.000000 4.238936 9.632484 9.337273 8.824001 2.556945 3.373721 1.421403 4.720462 2.438950 0.000000 9.689394 4.183655 4.803825 3.778957 3.402046 2.554379 4.739317 1.421051 5.284469 5.792724 0.000000 9.391415 4.804003 4.183763 3.779085 3.391655 2.554738 4.733417 1.421115 5.815764 5.249367 2.443400 0.000000 2.408964 11.509915 11.509300 10.852015 4.379254 5.148465 2.860421 6.623688 2.456919 2.456499 7.432701 7.431524 0.000000 3.704553 10.744632 10.999568 10.217437 3.855363 4.646183 2.461988 6.062661 1.410207 2.819809 6.640514 7.073288 1.420286 0.000000 2.832987 10.985409 10.727833 10.200711 3.852371 4.605231 2.460152 6.031229 2.818122 1.406158 7.048852 6.610145 1.421954 2.445149 0.000000 11.046896 2.776677 3.652622 2.494999 4.628606 3.854010 6.048698 2.465025 6.637558 7.055018 1.407832 2.830997 8.799095 8.012380 8.358410 0.000000 10.783736 3.652768 2.776797 2.495099 4.620871 3.854174 6.044008 2.464947 7.072165 6.611435 2.830809 1.407819 8.798074 8.378211 7.988012 2.468708 0.000000 11.522239 2.380175 2.380134 1.482196 5.107250 4.337162 6.583159 2.819797 7.403281 7.384204 2.424178 2.424315 9.387221 8.769474 8.749261 1.412206 1.412264 0.000000 1.266499 12.999177 12.989714 12.342052 5.882672 6.600774 4.363960 8.093119 3.853146 3.817378 8.898157 8.883193 1.504198 2.566769 2.516395 10.275711 10.262606 10.873061 0.000000 2.428196 13.732666 13.939179 13.189590 6.784978 7.490083 5.299371 8.967250 4.422332 5.065501 9.593397 9.907117 2.609296 3.012180 3.900824 10.982439 11.260316 11.727942 1.525664 0.000000 7.207634 6.880842 7.162694 6.358024 1.106203 2.187452 2.169500 2.771741 2.699768 3.427696 3.159533 3.770984 4.885736 4.091867 4.602612 4.321184 4.791047 4.995371 6.371767 7.088805 0.000000 6.913348 7.173794 6.877957 6.362205 1.106476 2.186350 2.168896 2.773157 3.408143 2.721947 3.787326 3.144794 4.885291 4.591597 4.103021 4.805610 4.312026 4.999138 6.355988 7.395502 1.778763 0.000000 7.210472 6.847591 7.139579 6.301852 2.185759 1.105936 2.770493 2.167959 3.190312 3.746637 2.705203 3.419452 5.033747 4.347146 4.767887 4.093225 4.601477 4.844883 6.425660 7.138421 2.528925 3.089873 0.000000 6.920178 7.138561 6.850511 6.302733 2.185879 1.105959 2.772179 2.168118 3.810684 3.117114 3.415466 2.711061 5.036808 4.823383 4.291166 4.598957 4.097489 4.845666 6.413710 7.446580 3.090649 2.525348 1.778373 0.000000 5.835156 8.883624 9.420828 8.508206 2.758184 3.516808 2.177687 4.647613 1.096998 3.434485 4.878534 5.859185 3.447774 2.173394 3.915096 6.193840 7.000177 7.120581 4.737304 5.051735 2.486166 3.726705 3.103514 4.165347 0.000000 4.888314 9.399624 8.854808 8.480402 2.759044 3.428939 2.180150 4.583299 3.434224 1.097158 5.815361 4.812986 3.447793 3.916930 2.170355 6.966508 6.145571 7.084475 4.686207 6.032717 3.756972 2.527982 4.062547 2.965791 4.342530 0.000000 9.461053 4.840285 5.773920 4.659511 3.479612 2.756382 4.618511 2.179398 4.867272 5.825462 1.096180 3.437411 7.139631 6.189169 6.966159 2.167377 3.926968 3.418749 8.565081 9.103917 3.048057 4.126293 2.498686 3.737512 4.285234 6.049878 0.000000 8.910981 5.774091 4.840391 4.659621 3.461674 2.757108 4.607889 2.179558 5.846109 4.823958 3.437465 1.096184 7.137597 6.989954 6.154316 3.927160 2.167379 3.418874 8.537565 9.683002 4.101914 3.017999 3.744551 2.509425 6.089808 4.202563 4.344096 0.000000 4.059322 11.325357 11.754533 10.897231 4.722717 5.455187 3.446560 6.822334 2.167865 3.914916 7.233210 7.932590 2.187162 1.095199 3.443644 8.595968 9.198202 9.470169 2.802904 2.645988 4.781130 5.531407 4.999764 5.724168 2.489147 5.012025 6.643268 7.936783 0.000000 2.468536 11.761102 11.334884 10.903081 4.742930 5.418615 3.460523 6.801761 3.913120 2.187859 7.917304 7.220678 2.163085 3.427324 1.095256 9.192328 8.593242 9.469551 2.677770 4.195525 5.567650 4.829790 5.660492 4.940199 5.010048 2.522493 7.916327 6.627329 4.336559 0.000000 11.828984 2.430198 3.973497 2.690830 5.454683 4.745888 6.829910 3.465789 7.257820 7.933297 2.193330 3.923837 9.525827 8.626432 9.199569 1.093201 3.448193 2.169092 10.987332 11.584722 4.990229 5.713479 4.817824 5.560781 6.677539 7.927779 2.525864 5.019969 9.106792 10.082637 0.000000 11.394829 3.973771 2.430498 2.691038 5.443113 4.746082 6.822569 3.465662 7.945513 7.231744 3.923638 2.193184 9.524118 9.216117 8.602678 3.448200 1.093188 2.169178 10.965764 12.043705 5.693437 4.974526 5.564704 4.823797 7.953511 6.630187 5.019766 2.525670 10.086532 9.108265 4.332218 0.000000 3.160174 13.440651 13.763545 12.955898 6.748179 7.269066 5.327104 8.737984 4.322224 5.274282 9.272811 9.766831 2.908494 2.977082 4.247868 10.671402 11.107730 11.495457 2.183519 1.106077 7.019532 7.488366 6.768914 7.257765 4.818376 6.284516 8.706363 9.619047 2.421615 4.676725 11.222148 11.942008 0.000000 3.157758 13.649558 13.945900 13.161288 6.753831 7.625177 5.322301 9.043665 4.324917 5.264147 9.577668 10.024310 2.907002 2.984075 4.237825 10.936310 11.333514 11.727114 2.182130 1.106012 6.905426 7.354593 7.292842 7.722342 4.822203 6.268523 9.046474 9.869492 2.438161 4.661395 11.485439 12.142357 1.783252 0.000000 2.528450 14.800949 14.958493 14.234713 7.812027 8.498814 6.309241 9.990337 5.501963 5.937752 10.655596 10.888533 3.517657 4.093139 4.667535 12.048258 12.256858 12.767685 2.152241 1.100301 8.156110 8.375709 8.161582 8.384686 6.151718 6.835992 10.180391 10.609687 3.737707 4.745126 12.665031 13.011488 1.797168 1.797340 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6039715 0.0875717 0.0841419</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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11325 NPrTT= 58435 LenC2= 8972 LenP2D= 28879.</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= 230 RedAO= T EigKep= 6.77D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35.</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">-897.417963873672</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.835332735918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.582631137754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.138994194340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.696338541577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.722351466373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.583357272033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.842058474508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119707008135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.873138740363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031080265854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.880751478130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007612737767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.881240350834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000488872704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.881453479530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000213128696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.881513985082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060505551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.881519005147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005020065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.881524704217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005699071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.881526722015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002017797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.881421122387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000105599627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.881421505973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000383586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.881421539549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.881421787457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000247908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.881421805471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.881421807059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.881421807501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.881421807684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.881421807703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-897.881421808</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.947319988132e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.770332287003e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.639063321815e+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=359206055.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180080 IEndB=      180080 NGot=   939524096 MDV=   586481122</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481122 LenY=   586427781</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=  26565 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">-1.25279781e+00 -9.41210041e-01 7.49470597e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034128606 0.067525316 0.015471397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042077563 -0.086469140 -0.003698969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042095967 0.086120144 -0.009450816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.067782953 0.000265886 0.010758925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000029721 -0.000243706 -0.011445501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001053951 0.000529318 0.012047281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009938281 -0.001709820 -0.007591606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008545312 0.000136188 0.007582278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000687753 -0.003980214 0.000741234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001875169 0.004536496 0.001242728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002446068 -0.002631093 -0.000393385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002471906 0.002786462 -0.000590843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007317772 0.002889037 0.001416532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003014449 -0.010744327 0.000277553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001825228 0.012866671 0.001616781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012525600 -0.010544987 -0.002313771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012541576 0.010387859 -0.002997707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011787287 0.000053217 0.001851010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028770603 -0.053359369 -0.012984231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014742745 -0.010312529 -0.000445190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000415609 0.000097488 0.003289548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000249812 -0.000043299 0.003411089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000835467 0.000204249 -0.003713726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000831922 -0.000540338 -0.003720888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003443704 -0.004310677 -0.001110874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003372102 0.004157858 -0.001199124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002231392 -0.002896714 0.001071202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002161908 0.002863543 0.000881175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002124700 -0.002577155 0.000011673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001724145 -0.001220271 0.000097834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000571831 0.001871421 -0.000001063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000544954 -0.001905805 0.000132459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003681668 -0.004094178 0.003211825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003305728 -0.003028471 -0.004190564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000704014 0.003320940 0.000735735</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.086469140</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018341674</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">-897.902063992302</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902114508236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050515934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902041266335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000073241901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902036981956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004284379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902042162122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005180165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902041763173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000398949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902042276920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000513747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902042326292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902042327416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902042327708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902042327690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902042327718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-897.902042328</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.935373822240e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.729593103518e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.619479381996e+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=359206055.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180080 IEndB=      180080 NGot=   939524096 MDV=   586481122</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481122 LenY=   586427781</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=  26565 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="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="230">-18.802126 -18.802111 -18.757935 -14.213044 -9.996476 -9.980288 -9.952606 -9.944591 -9.944497 -9.940379 -9.939421 -9.939275 -9.931056 -9.930639 -9.929793 -9.927673 -9.926741 -9.924751 -9.923341 -9.905521 -1.111114 -0.955699 -0.952403 -0.824724 -0.802763 -0.765589 -0.735353 -0.712855 -0.701350 -0.694844 -0.673776 -0.641431 -0.595319 -0.586229 -0.567668 -0.555237 -0.540960 -0.510278 -0.500242 -0.470530 -0.464832 -0.461504 -0.446258 -0.442361 -0.429799 -0.424721 -0.417663 -0.409771 -0.407189 -0.403916 -0.394479 -0.390625 -0.381753 -0.366837 -0.364327 -0.350027 -0.341404 -0.340425 -0.339763 -0.325216 -0.319570 -0.313503 -0.311110 -0.271911 -0.260806 -0.258828 -0.258511 -0.248063 -0.240282 -0.238145 -0.207207 -0.140612 -0.102084 -0.071762 -0.058298 -0.053655 -0.016758 0.047555 0.063560 0.065565 0.071917 0.084116 0.087886 0.092976 0.096810 0.105932 0.122778 0.125100 0.129610 0.130000 0.134386 0.136457 0.143562 0.147347 0.151726 0.154063 0.156673 0.164472 0.165824 0.178865 0.186897 0.199690 0.204071 0.209895 0.221524 0.228758 0.239639 0.243453 0.248446 0.259187 0.262348 0.270034 0.278080 0.282529 0.289288 0.301554 0.304851 0.307237 0.312850 0.313999 0.319451 0.323415 0.325626 0.331653 0.339524 0.348595 0.357285 0.362578 0.367110 0.369408 0.375987 0.381452 0.381548 0.393590 0.397563 0.405235 0.410543 0.415142 0.422766 0.426381 0.431614 0.438721 0.444536 0.455384 0.467294 0.472163 0.482726 0.493383 0.524645 0.530760 0.536164 0.548033 0.561258 0.570023 0.582149 0.589460 0.597114 0.612635 0.624307 0.639054 0.660593 0.672706 0.675852 0.682352 0.695520 0.700932 0.717803 0.732956 0.737924 0.753703 0.759160 0.789876 0.809426 0.825089 0.847574 0.861701 0.883231 0.891095 0.899467 0.901149 0.921110 0.930938 0.953920 0.979888 1.002421 1.007096 1.014570 1.025588 1.042043 1.049625 1.066296 1.077794 1.101654 1.125733 1.151556 1.171241 1.191345 1.199546 1.250831 1.274326 1.314988 1.334391 1.369151 1.381072 1.391122 1.432596 1.479388 1.540651 1.651366 1.735793 22.250683 22.325483 22.481974 22.505428 22.543085 22.555675 22.557211 22.593318 22.606609 22.646058 22.652254 22.665818 22.682482 22.714339 22.745810 22.767693 31.340425 41.446530 41.534329 41.550073</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT3051.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T18:30:37.000+01:00</scalar>
               </property>
               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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">20  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  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="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="230">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="230">1.13255 0.85915 0.97714 0.86748 1.27908 1.12781 0.95448 0.39896 0.27306 0.35588 1.13276 0.85883 0.99118 0.93102 1.26432 0.97461 1.04673 0.39732 0.23976 0.37345 1.13276 0.85883 0.99123 0.93105 1.26340 0.97848 1.04372 0.39667 0.24169 0.37174 1.15967 0.83046 0.89541 0.64494 1.00543 0.94092 0.96067 0.18074 0.04358 0.31036 1.17428 0.81411 0.72226 0.71044 0.86131 0.94142 0.86640 0.08728 0.28216 0.12622 1.17427 0.81412 0.72227 0.70976 0.85610 0.94353 0.87186 0.07709 0.29472 0.12722 1.17444 0.81394 0.75976 0.40191 0.90251 0.91952 0.74306 -0.15587 -0.27626 0.19055 1.17446 0.81392 0.76206 0.40811 0.91062 0.91708 0.73254 -0.15519 -0.28689 0.18960 1.17438 0.81400 0.74953 0.56348 0.91875 0.92726 0.76965 0.10309 0.15135 0.25017 1.17438 0.81401 0.74979 0.56700 0.92244 0.92707 0.76611 0.08907 0.14144 0.24852 1.17438 0.81403 0.75121 0.56652 0.91550 0.93292 0.76604 0.07863 0.13368 0.24407 1.17438 0.81403 0.75117 0.56736 0.91547 0.93372 0.76538 0.07706 0.13461 0.24225 1.17438 0.81392 0.75335 0.47361 0.89678 0.91867 0.78591 -0.07959 -0.25333 0.22225 1.17440 0.81396 0.75190 0.57974 0.92449 0.93623 0.74570 0.05824 0.12112 0.23926 1.17441 0.81398 0.75501 0.56803 0.92603 0.94791 0.72814 0.08822 0.14313 0.21080 1.17439 0.81403 0.75559 0.56218 0.92949 0.94116 0.74174 0.10601 0.12054 0.21106 1.17439 0.81403 0.75561 0.56259 0.92972 0.94066 0.74196 0.10616 0.11943 0.21172 1.17440 0.81401 0.76786 0.37020 0.77077 0.95788 0.84474 -0.06821 -0.21814 0.21888 1.17466 0.81385 0.79418 0.34290 0.90737 0.87697 0.66334 0.07203 0.05163 0.17580 1.17419 0.81426 0.72604 0.71911 0.92515 0.89314 0.92014 0.23953 0.17723 0.20192 0.51302 0.25678 0.51239 0.25638 0.51233 0.25421 0.51229 0.25202 0.51571 0.24864 0.51534 0.24820 0.51439 0.24031 0.51426 0.23974 0.51704 0.24076 0.50917 0.21274 0.50666 0.20798 0.50662 0.20771 0.50475 0.25817 0.50463 0.25702 0.50566 0.23223</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.225594 -0.209988 -0.209562 0.027819 -0.585893 -0.590939 0.526439 0.533702 -0.421661 -0.399823 -0.376995 -0.375427 0.294052 -0.345046 -0.355657 -0.356197 -0.356255 0.367603 0.127276 -0.790714 0.230204 0.231227 0.233463 0.235689 0.235651 0.236456 0.245300 0.246001 0.242200 0.278093 0.285362 0.285679 0.237074 0.238345 0.262117</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">-1.31193461e+00 -1.00244280e+00 1.22212148e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3346 -2.5480 0.3106</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2081</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-187.7067 -107.7741 -119.3316</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">19.0194 5.3254 -0.8464</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-49.4359 30.4967 18.9392 19.0194 5.3254 -0.8464</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-253.1977 5.4315 -3.3105 5.4307 -128.0307 11.0885 13.5074 1.5371 -0.4097 5.7562</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18581.0705 -784.7051 -244.8203 874.3671 320.5691 -32.3166 -2.0604 -0.1503 -1.7268 -2603.2780 -2412.2860 -188.8573 -41.6547 26.2670 -12.9627</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">-897.9020423</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.094E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.843E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-36.7543647,22.6735345,14.0808302,14.1404342,3.9593297,-0.6293067</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H15N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3119346 -1.0024428 0.1222121</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="-6.75641899"
                        y3="1.17713049"
                        z3="0.34163842">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000044164 0.000054250 0.000012807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000032230 0.000010941 -0.000009760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000032470 -0.000009848 -0.000007551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000062737 -0.000000391 -0.000017693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000140 0.000000169 -0.000022358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000017900 0.000002575 0.000024829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004033 -0.000009936 0.000010245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000041451 -0.000004085 -0.000019002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000767 0.000004932 -0.000003870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000013341 -0.000001828 0.000003445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000040033 0.000016887 0.000001355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000039017 -0.000014659 0.000005367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000028947 0.000000671 0.000009185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005884 0.000007013 0.000000867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000026708 0.000011424 0.000012181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000070568 -0.000019154 -0.000011405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000068578 0.000020383 -0.000011124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000195280 0.000000788 0.000029440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000078436 -0.000070467 -0.000023894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000023505 -0.000010695 0.000019609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000154 0.000001507 0.000003947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000542 -0.000000299 0.000002879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000445 0.000000631 -0.000003040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000093 -0.000002159 -0.000002959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000026 0.000002068 -0.000003099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000478 -0.000001304 0.000003447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004883 0.000003721 -0.000002030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005267 -0.000004133 0.000000757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004187 -0.000000164 0.000002401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006399 -0.000005837 0.000000411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004688 0.000014177 -0.000004731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004530 -0.000013853 -0.000001002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000009085 0.000007066 -0.000002453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004122 0.000005027 0.000004902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000007146 0.000004580 -0.000002104</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="6.76342646"
                        y3="-1.15639403"
                        z3="-0.25004047"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.76615051"
                        y3="1.12435425"
                        z3="-0.30100209"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.16538892"
                        y3="-0.01314471"
                        z3="-0.18089612"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.35380255"
                        y3="-0.00238956"
                        z3="-0.67993195"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.41139706"
                        y3="0.01271395"
                        z3="0.68826523"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.86036218"
                        y3="0.00069985"
                        z3="-0.48428444"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.91668715"
                        y3="0.00698154"
                        z3="0.49382636"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.58786857"
                        y3="-1.21551604"
                        z3="-0.41616428"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.57058241"
                        y3="1.22169479"
                        z3="-0.32571481"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.63211883"
                        y3="-1.21775369"
                        z3="0.4068446"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.63486876"
                        y3="1.22502594"
                        z3="0.35187262"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.68566076"
                        y3="0.00607684"
                        z3="-0.03743985"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.98090414"
                        y3="-1.21668377"
                        z3="-0.19676929"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.95941725"
                        y3="1.22667537"
                        z3="-0.10573303"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.02232119"
                        y3="-1.23706049"
                        z3="0.1855868"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.02510925"
                        y3="1.23102425"
                        z3="0.13017579"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.70115351"
                        y3="-0.00626017"
                        z3="0.04904669"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.1707045"
                        y3="0.06385341"
                        z3="0.19476671"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.95993912"
                        y3="-1.24071665"
                        z3="0.24820266"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.03957499"
                        y3="-0.89738771"
                        z3="-1.24907471"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.03931047"
                        y3="0.88128664"
                        z3="-1.26687401"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.09428052"
                        y3="-0.86872333"
                        z3="1.27614298"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.0980536"
                        y3="0.90951486"
                        z3="1.25457714"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.05758622"
                        y3="-2.16719844"
                        z3="-0.5446352"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.0260231"
                        y3="2.17229751"
                        z3="-0.38542105"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.09278715"
                        y3="-2.16510825"
                        z3="0.52196054"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.0978034"
                        y3="2.17788623"
                        z3="0.42424698"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.51595436"
                        y3="-2.17135063"
                        z3="-0.15443024"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.5167612"
                        y3="2.16195779"
                        z3="0.01343489"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.58666294"
                        y3="-2.17112375"
                        z3="0.12129301"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.59149759"
                        y3="2.15999985"
                        z3="0.02402302"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.59275402"
                        y3="-1.89591732"
                        z3="1.06017182"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.86343173"
                        y3="-1.80198878"
                        z3="-0.69991305"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.02144929"
                        y3="-1.01055825"
                        z3="0.42394832"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15NO3/c1-12(18)15-8-4-13(5-9-15)2-3-14-6-10-16(11-7-14)17(19)20/h4-11H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,5,6,9,10,11,12,14,15,16,17,19,7,8,13,18,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35O1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s7;s8;s8;;s9s13;s10s13;s11;s12;s4s16s17;s1s13;s19;s5;s5;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257826</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H15NO3)]</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="-6.75642"
                        y3="1.17713"
                        z3="0.34164"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.76343"
                        y3="-1.15639"
                        z3="-0.25004"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.76615"
                        y3="1.12435"
                        z3="-0.3010"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.16539"
                        y3="-0.01315"
                        z3="-0.1809"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.3538"
                        y3="-0.00239"
                        z3="-0.67993"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.4114"
                        y3="0.01271"
                        z3="0.68827"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.86036"
                        y3="0.0007"
                        z3="-0.48428"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.91669"
                        y3="0.00698"
                        z3="0.49383"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.58787"
                        y3="-1.21552"
                        z3="-0.41616"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.57058"
                        y3="1.22169"
                        z3="-0.32572"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.63212"
                        y3="-1.21775"
                        z3="0.40685"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.63487"
                        y3="1.22503"
                        z3="0.35187"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.68566"
                        y3="0.00608"
                        z3="-0.03744"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.9809"
                        y3="-1.21668"
                        z3="-0.19677"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.95942"
                        y3="1.22668"
                        z3="-0.10573"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.02232"
                        y3="-1.23706"
                        z3="0.18559"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.02511"
                        y3="1.23102"
                        z3="0.13018"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.70115"
                        y3="-0.00626"
                        z3="0.04905"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.1707"
                        y3="0.06385"
                        z3="0.19477"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.95994"
                        y3="-1.24072"
                        z3="0.2482"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.03958"
                        y3="-0.89739"
                        z3="-1.24908"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.03931"
                        y3="0.88129"
                        z3="-1.26687"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.09428"
                        y3="-0.86872"
                        z3="1.27614"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.09805"
                        y3="0.90952"
                        z3="1.25458"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.05759"
                        y3="-2.1672"
                        z3="-0.54464"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.02602"
                        y3="2.1723"
                        z3="-0.38542"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.09279"
                        y3="-2.16511"
                        z3="0.52196"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.0978"
                        y3="2.17789"
                        z3="0.42425"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.51595"
                        y3="-2.17135"
                        z3="-0.15443"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.51676"
                        y3="2.16196"
                        z3="0.01344"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.58666"
                        y3="-2.17112"
                        z3="0.12129"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.5915"
                        y3="2.1600"
                        z3="0.02402"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.59275"
                        y3="-1.89592"
                        z3="1.06017"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.86343"
                        y3="-1.80199"
                        z3="-0.69991"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.02145"
                        y3="-1.01056"
                        z3="0.42395"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C16H15NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H15NO3/c1-12(18)15-8-4-13(5-9-15)2-3-14-6-10-16(11-7-14)17(19)20/h4-11H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,5,6,9,10,11,12,14,15,16,17,19,7,8,13,18,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35O1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s7;s8;s8;;s9s13;s10s13;s11;s12;s4s16s17;s1s13;s19;s5;s5;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1193.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=000257826-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=7GB</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">000257826</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000194 0.000029 0.013626 0.004196</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">-2.181628e-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">1318.6743258569</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">540</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-6.756419"
                                 y3="1.17713"
                                 z3="0.341638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.763426"
                                 y3="-1.156394"
                                 z3="-0.25004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.766151"
                                 y3="1.124354"
                                 z3="-0.301002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.165389"
                                 y3="-0.013145"
                                 z3="-0.180896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.353803"
                                 y3="-0.00239"
                                 z3="-0.679932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.411397"
                                 y3="0.012714"
                                 z3="0.688265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.860362"
                                 y3="0.0007"
                                 z3="-0.484284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.916687"
                                 y3="0.006982"
                                 z3="0.493826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.587869"
                                 y3="-1.215516"
                                 z3="-0.416164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.570582"
                                 y3="1.221695"
                                 z3="-0.325715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.632119"
                                 y3="-1.217754"
                                 z3="0.406845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.634869"
                                 y3="1.225026"
                                 z3="0.351873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.685661"
                                 y3="0.006077"
                                 z3="-0.03744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.980904"
                                 y3="-1.216684"
                                 z3="-0.196769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.959417"
                                 y3="1.226675"
                                 z3="-0.105733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.022321"
                                 y3="-1.23706"
                                 z3="0.185587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.025109"
                                 y3="1.231024"
                                 z3="0.130176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.701154"
                                 y3="-0.00626"
                                 z3="0.049047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.170704"
                                 y3="0.063853"
                                 z3="0.194767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.959939"
                                 y3="-1.240717"
                                 z3="0.248203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.039575"
                                 y3="-0.897388"
                                 z3="-1.249075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.03931"
                                 y3="0.881287"
                                 z3="-1.266874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.094281"
                                 y3="-0.868723"
                                 z3="1.276143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.098054"
                                 y3="0.909515"
                                 z3="1.254577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.057586"
                                 y3="-2.167198"
                                 z3="-0.544635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.026023"
                                 y3="2.172298"
                                 z3="-0.385421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.092787"
                                 y3="-2.165108"
                                 z3="0.521961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.097803"
                                 y3="2.177886"
                                 z3="0.424247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.515954"
                                 y3="-2.171351"
                                 z3="-0.15443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.516761"
                                 y3="2.161958"
                                 z3="0.013435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.586663"
                                 y3="-2.171124"
                                 z3="0.121293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.591498"
                                 y3="2.1600"
                                 z3="0.024023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.592754"
                                 y3="-1.895917"
                                 z3="1.060172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.863432"
                                 y3="-1.801989"
                                 z3="-0.699913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.021449"
                                 y3="-1.010558"
                                 z3="0.423948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO3/c1-12(18)15-8-4-13(5-9-15)2-3-14-6-10-16(11-7-14)17(19)20/h4-11H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,5,6,9,10,11,12,14,15,16,17,19,7,8,13,18,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35O1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s7;s8;s8;;s9s13;s10s13;s11;s12;s4s16s17;s1s13;s19;s5;s5;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 13.732503 0.000000 13.537935 2.281319 0.000000 12.987029 1.292071 1.291992 0.000000 6.590020 7.222983 7.218510 6.538273 0.000000 7.270048 6.526523 6.526660 5.819324 1.567712 0.000000 5.102696 8.704221 8.701317 8.031495 1.519213 2.556542 0.000000 8.753009 5.039609 5.039600 4.301991 2.555958 1.517807 3.901646 0.000000 4.865781 9.352957 9.642922 8.838584 2.555836 3.424019 1.418833 4.755377 0.000000 4.238936 9.632484 9.337273 8.824001 2.556944 3.373720 1.421403 4.720462 2.438950 0.000000 9.689395 4.183654 4.803825 3.778957 3.402047 2.554380 4.739317 1.421051 5.284470 5.792724 0.000000 9.391416 4.804003 4.183763 3.779085 3.391656 2.554738 4.733417 1.421115 5.815765 5.249367 2.443400 0.000000 2.408963 11.509914 11.509301 10.852015 4.379254 5.148465 2.860422 6.623688 2.456919 2.456499 7.432702 7.431525 0.000000 3.704553 10.744631 10.999569 10.217437 3.855362 4.646183 2.461988 6.062661 1.410206 2.819810 6.640514 7.073288 1.420286 0.000000 2.832987 10.985409 10.727833 10.200711 3.852370 4.605231 2.460152 6.031229 2.818121 1.406158 7.048852 6.610145 1.421954 2.445149 0.000000 11.046896 2.776677 3.652622 2.494999 4.628606 3.854010 6.048697 2.465025 6.637558 7.055018 1.407831 2.830997 8.799095 8.012379 8.358409 0.000000 10.783736 3.652767 2.776797 2.495099 4.620872 3.854174 6.044008 2.464947 7.072165 6.611434 2.830809 1.407818 8.798074 8.378211 7.988011 2.468708 0.000000 11.522239 2.380174 2.380133 1.482196 5.107251 4.337162 6.583159 2.819798 7.403282 7.384204 2.424179 2.424315 9.387222 8.769474 8.749261 1.412206 1.412264 0.000000 1.266499 12.999176 12.989714 12.342052 5.882671 6.600773 4.363960 8.093118 3.853145 3.817378 8.898156 8.883193 1.504198 2.566768 2.516395 10.275710 10.262605 10.873061 0.000000 2.428196 13.732666 13.939180 13.189590 6.784978 7.490083 5.299372 8.967250 4.422331 5.065502 9.593397 9.907117 2.609296 3.012180 3.900824 10.982439 11.260316 11.727943 1.525664 0.000000 7.207634 6.880841 7.162694 6.358024 1.106203 2.187452 2.169501 2.771741 2.699768 3.427696 3.159534 3.770985 4.885737 4.091867 4.602612 4.321184 4.791047 4.995372 6.371766 7.088805 0.000000 6.913348 7.173793 6.877957 6.362205 1.106477 2.186350 2.168896 2.773157 3.408144 2.721947 3.787326 3.144794 4.885292 4.591598 4.103021 4.805610 4.312026 4.999139 6.355988 7.395503 1.778764 0.000000 7.210472 6.847590 7.139579 6.301851 2.185759 1.105936 2.770493 2.167958 3.190313 3.746637 2.705203 3.419451 5.033748 4.347146 4.767886 4.093224 4.601477 4.844882 6.425660 7.138421 2.528926 3.089873 0.000000 6.920179 7.138560 6.850511 6.302733 2.185880 1.105959 2.772179 2.168118 3.810684 3.117114 3.415466 2.711061 5.036808 4.823383 4.291166 4.598956 4.097488 4.845666 6.413709 7.446580 3.090649 2.525348 1.778373 0.000000 5.835156 8.883623 9.420828 8.508206 2.758183 3.516808 2.177687 4.647613 1.096997 3.434485 4.878534 5.859185 3.447775 2.173394 3.915095 6.193840 7.000176 7.120581 4.737303 5.051735 2.486166 3.726705 3.103514 4.165346 0.000000 4.888315 9.399624 8.854809 8.480402 2.759044 3.428939 2.180150 4.583299 3.434225 1.097158 5.815361 4.812987 3.447793 3.916931 2.170355 6.966508 6.145570 7.084475 4.686207 6.032717 3.756973 2.527983 4.062548 2.965791 4.342530 0.000000 9.461053 4.840285 5.773921 4.659511 3.479612 2.756381 4.618511 2.179398 4.867273 5.825461 1.096180 3.437411 7.139631 6.189168 6.966159 2.167377 3.926968 3.418750 8.565081 9.103916 3.048057 4.126293 2.498686 3.737512 4.285234 6.049878 0.000000 8.910981 5.774091 4.840391 4.659621 3.461674 2.757107 4.607889 2.179557 5.846109 4.823957 3.437465 1.096184 7.137597 6.989953 6.154315 3.927160 2.167379 3.418875 8.537564 9.683002 4.101914 3.017998 3.744550 2.509424 6.089807 4.202563 4.344096 0.000000 4.059322 11.325356 11.754533 10.897231 4.722716 5.455187 3.446560 6.822334 2.167865 3.914917 7.233210 7.932590 2.187163 1.095199 3.443644 8.595967 9.198202 9.470169 2.802904 2.645989 4.781129 5.531408 4.999765 5.724169 2.489147 5.012026 6.643267 7.936782 0.000000 2.468536 11.761101 11.334884 10.903081 4.742929 5.418615 3.460523 6.801761 3.913120 2.187860 7.917304 7.220678 2.163085 3.427324 1.095257 9.192327 8.593242 9.469551 2.677770 4.195525 5.567650 4.829791 5.660492 4.940199 5.010047 2.522493 7.916326 6.627328 4.336559 0.000000 11.828984 2.430198 3.973497 2.690830 5.454684 4.745888 6.829910 3.465790 7.257820 7.933296 2.193330 3.923838 9.525828 8.626432 9.199569 1.093202 3.448193 2.169093 10.987332 11.584722 4.990229 5.713479 4.817823 5.560781 6.677538 7.927780 2.525864 5.019969 9.106792 10.082637 0.000000 11.394829 3.973770 2.430498 2.691038 5.443114 4.746082 6.822569 3.465662 7.945513 7.231744 3.923639 2.193185 9.524119 9.216117 8.602679 3.448200 1.093189 2.169178 10.965764 12.043705 5.693438 4.974526 5.564704 4.823797 7.953511 6.630187 5.019767 2.525671 10.086532 9.108265 4.332219 0.000000 3.160173 13.440651 13.763545 12.955898 6.748179 7.269066 5.327104 8.737984 4.322224 5.274282 9.272811 9.766832 2.908494 2.977082 4.247868 10.671401 11.107730 11.495457 2.183518 1.106077 7.019533 7.488367 6.768915 7.257765 4.818376 6.284516 8.706363 9.619046 2.421615 4.676725 11.222148 11.942008 0.000000 3.157757 13.649558 13.945901 13.161289 6.753830 7.625177 5.322301 9.043665 4.324917 5.264148 9.577668 10.024310 2.907002 2.984075 4.237825 10.936310 11.333514 11.727115 2.182130 1.106013 6.905426 7.354594 7.292843 7.722342 4.822203 6.268524 9.046474 9.869492 2.438162 4.661395 11.485439 12.142358 1.783252 0.000000 2.528449 14.800948 14.958493 14.234713 7.812026 8.498814 6.309241 9.990336 5.501962 5.937752 10.655596 10.888533 3.517656 4.093138 4.667534 12.048258 12.256857 12.767685 2.152241 1.100301 8.156110 8.375709 8.161582 8.384686 6.151718 6.835992 10.180391 10.609686 3.737707 4.745126 12.665031 13.011488 1.797167 1.797340 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H15NO3</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="6.748004"
                                 y3="-1.235375"
                                 z3="0.284444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.761624"
                                 y3="1.179436"
                                 z3="-0.205713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.777825"
                                 y3="-1.100866"
                                 z3="-0.271893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.169766"
                                 y3="0.032343"
                                 z3="-0.14801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.345974"
                                 y3="-0.012383"
                                 z3="-0.68852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.410645"
                                 y3="-0.032296"
                                 z3="0.68438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.853695"
                                 y3="-0.025412"
                                 z3="-0.502474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.917075"
                                 y3="-0.01664"
                                 z3="0.499552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.58862"
                                 y3="1.186134"
                                 z3="-0.430854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.557849"
                                 y3="-1.251491"
                                 z3="-0.356582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.625966"
                                 y3="1.212728"
                                 z3="0.425303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.643152"
                                 y3="-1.229572"
                                 z3="0.354031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.681682"
                                 y3="-0.049966"
                                 z3="-0.073637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.982997"
                                 y3="1.177853"
                                 z3="-0.220312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.947993"
                                 y3="-1.2659"
                                 z3="-0.145467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.017403"
                                 y3="1.241479"
                                 z3="0.213017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.034776"
                                 y3="-1.226121"
                                 z3="0.141137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.704172"
                                 y3="0.01553"
                                 z3="0.072573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.167804"
                                 y3="-0.117801"
                                 z3="0.148738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.964872"
                                 y3="1.18184"
                                 z3="0.205873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.033325"
                                 y3="0.888203"
                                 z3="-1.249663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.022689"
                                 y3="-0.890282"
                                 z3="-1.279343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.084744"
                                 y3="0.843342"
                                 z3="1.276107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.098909"
                                 y3="-0.93466"
                                 z3="1.242685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.063034"
                                 y3="2.141678"
                                 z3="-0.549592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.00745"
                                 y3="-2.198538"
                                 z3="-0.419176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.080463"
                                 y3="2.156184"
                                 z3="0.543317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.111144"
                                 y3="-2.185955"
                                 z3="0.416623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.523801"
                                 y3="2.129135"
                                 z3="-0.174996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.500675"
                                 y3="-2.205138"
                                 z3="-0.036094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.576743"
                                 y3="2.179169"
                                 z3="0.158552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.607172"
                                 y3="-2.151105"
                                 z3="0.032381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.606607"
                                 y3="1.833663"
                                 z3="1.024518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.865618"
                                 y3="1.750012"
                                 z3="-0.73784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.026125"
                                 y3="0.944433"
                                 z3="0.373328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO3/c1-12(18)15-8-4-13(5-9-15)2-3-14-6-10-16(11-7-14)17(19)20/h4-11H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,5,6,9,10,11,12,14,15,16,17,19,7,8,13,18,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35O1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s7;s8;s8;;s9s13;s10s13;s11;s12;s4s16s17;s1s13;s19;s5;s5;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6039717 0.0875717 0.0841419</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= 11325 NPrTT= 58435 LenC2= 8972 LenP2D= 28879.</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= 230 RedAO= T EigKep= 6.77D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 213 213 213 214 214 MxSgAt= 35 MxSgA2= 35.</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">-897.429218162069</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-896.765382916911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.663835245158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.155000357673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.610382559239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.721384015257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.566383657585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.854947331721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133563316463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.890088106231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035140774510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.900276254703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010188148472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.900736120297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000459865595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902022834701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001286714403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902100183932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077349231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902107166457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006982526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902111056021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003889564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902113577047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002521026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902036611198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000076965849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902036603647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902037058874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000455227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902037212699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902037263270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902037272203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902037274769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902037274895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-897.902037274925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-897.902037275</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.935374035895e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.729593219650e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.619479452929e+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=359206435.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180460 IEndB=      180460 NGot=   939524096 MDV=   586480742</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586480742 LenY=   586427401</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=  26565 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523512 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=359036468.</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= 26565 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 7.68D+02 1.47D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 6.79D+02 8.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.14D+00 1.22D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.12D-03 4.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 2.25D-07 5.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 2.14D-11 7.49D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 6.31D-15 1.21D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 520 with 108 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 204.63 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">334.982 -1.682 187.678 19.706 -0.409 91.219</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">553.081 -23.826 478.792 53.268 -2.662 145.099</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">PT2416.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T18:40:48.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.80213 -18.80211 -18.75793 -14.21304 -9.99648 -9.98029 -9.95261 -9.94459 -9.94450 -9.94038 -9.93942 -9.93927 -9.93106 -9.93064 -9.92979 -9.92767 -9.92674 -9.92475 -9.92334 -9.90552 -1.11111 -0.95570 -0.95240 -0.82472 -0.80276 -0.76559 -0.73535 -0.71285 -0.70135 -0.69484 -0.67378 -0.64143 -0.59532 -0.58623 -0.56767 -0.55524 -0.54096 -0.51028 -0.50024 -0.47053 -0.46483 -0.46150 -0.44626 -0.44236 -0.42980 -0.42472 -0.41766 -0.40977 -0.40719 -0.40392 -0.39448 -0.39063 -0.38175 -0.36684 -0.36433 -0.35003 -0.34140 -0.34043 -0.33976 -0.32522 -0.31957 -0.31350 -0.31111 -0.27191 -0.26081 -0.25883 -0.25851 -0.24806 -0.24028 -0.23814 -0.20721</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.14061 -0.10208 -0.07176 -0.05830 -0.05365 -0.01676 0.04756 0.06356 0.06557 0.07192 0.08412 0.08789 0.09298 0.09681 0.10593 0.12278 0.12510 0.12961 0.13000 0.13439 0.13646 0.14356 0.14735 0.15173 0.15406 0.15667 0.16447 0.16582 0.17887 0.18690 0.19969 0.20407 0.20989 0.22152 0.22876 0.23964 0.24345 0.24845 0.25919 0.26235 0.27004 0.27808 0.28253 0.28929 0.30155 0.30485 0.30724 0.31285 0.31400 0.31945 0.32341 0.32563 0.33165 0.33953 0.34860 0.35728 0.36258 0.36711 0.36941 0.37599 0.38145 0.38155 0.39359 0.39756 0.40523 0.41055 0.41514 0.42276 0.42638 0.43162 0.43872 0.44454 0.45539 0.46729 0.47216 0.48273 0.49338 0.52465 0.53076 0.53617 0.54803 0.56126 0.57002 0.58215 0.58946 0.59711 0.61263 0.62431 0.63906 0.66060 0.67271 0.67585 0.68235 0.69552 0.70093 0.71780 0.73296 0.73793 0.75370 0.75916 0.78988 0.80943 0.82509 0.84757 0.86170 0.88323 0.89110 0.89947 0.90115 0.92111 0.93094 0.95392 0.97989 1.00242 1.00710 1.01457 1.02559 1.04204 1.04963 1.06630 1.07779 1.10165 1.12574 1.15156 1.17124 1.19135 1.19955 1.25083 1.27433 1.31499 1.33439 1.36915 1.38107 1.39112 1.43260 1.47939 1.54065 1.65136 1.73579 22.25068 22.32548 22.48198 22.50543 22.54309 22.55568 22.55721 22.59332 22.60661 22.64606 22.65226 22.66582 22.68248 22.71434 22.74581 22.76769 31.34042 41.44653 41.53433 41.55007</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.225593 -0.209988 -0.209561 0.027817 -0.585889 -0.590938 0.526460 0.533712 -0.421672 -0.399831 -0.376997 -0.375426 0.294062 -0.345038 -0.355673 -0.356215 -0.356247 0.367611 0.127275 -0.790715 0.230203 0.231222 0.233459 0.235688 0.235655 0.236454 0.245296 0.246003 0.242197 0.278096 0.285363 0.285679 0.237074 0.238345 0.262117</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.225593 -0.209988 -0.209561 0.027817 -0.124465 -0.121792 0.526460 0.533712 -0.186017 -0.163377 -0.131701 -0.129424 0.294062 -0.102841 -0.077578 -0.070852 -0.070568 0.367611 0.127275 -0.053179</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">1.31844429e+00 9.94074382e-01 1.20579038e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.34981800e+02 -1.68187689e+00 1.87678122e+02 1.97063329e+01 -4.08974357e-01 9.12192302e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">0.000006655 -0.000000013 -0.000000838</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                        id="a2"
                        x3="6.763426"
                        y3="-1.156394"
                        z3="-0.25004"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.766151"
                        y3="1.124354"
                        z3="-0.301002"/>
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                        x3="6.165389"
                        y3="-0.013145"
                        z3="-0.180896"/>
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                        x3="-0.353803"
                        y3="-0.00239"
                        z3="-0.679932"/>
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                        x3="0.411397"
                        y3="0.012714"
                        z3="0.688265"/>
                  <atom elementType="C"
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                        x3="-1.860362"
                        y3="0.0007"
                        z3="-0.484284"/>
                  <atom elementType="C"
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                        x3="1.916687"
                        y3="0.006982"
                        z3="0.493826"/>
                  <atom elementType="C"
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                        x3="-2.587869"
                        y3="-1.215516"
                        z3="-0.416164"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.570582"
                        y3="1.221695"
                        z3="-0.325715"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.632119"
                        y3="-1.217754"
                        z3="0.406845"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.634869"
                        y3="1.225026"
                        z3="0.351873"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.685661"
                        y3="0.006077"
                        z3="-0.03744"/>
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                        x3="-3.980904"
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                        z3="-0.196769"/>
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                        y3="1.226675"
                        z3="-0.105733"/>
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                        y3="-1.23706"
                        z3="0.185587"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.025109"
                        y3="1.231024"
                        z3="0.130176"/>
                  <atom elementType="C"
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                        x3="4.701154"
                        y3="-0.00626"
                        z3="0.049047"/>
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                        id="a19"
                        x3="-6.170704"
                        y3="0.063853"
                        z3="0.194767"/>
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                        id="a20"
                        x3="-6.959939"
                        y3="-1.240717"
                        z3="0.248203"/>
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                        id="a21"
                        x3="-0.039575"
                        y3="-0.897388"
                        z3="-1.249075"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.03931"
                        y3="0.881287"
                        z3="-1.266874"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.094281"
                        y3="-0.868723"
                        z3="1.276143"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.098054"
                        y3="0.909515"
                        z3="1.254577"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.057586"
                        y3="-2.167198"
                        z3="-0.544635"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.026023"
                        y3="2.172298"
                        z3="-0.385421"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.092787"
                        y3="-2.165108"
                        z3="0.521961"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.097803"
                        y3="2.177886"
                        z3="0.424247"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.515954"
                        y3="-2.171351"
                        z3="-0.15443"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.516761"
                        y3="2.161958"
                        z3="0.013435"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.586663"
                        y3="-2.171124"
                        z3="0.121293"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.591498"
                        y3="2.1600"
                        z3="0.024023"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.592754"
                        y3="-1.895917"
                        z3="1.060172"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.863432"
                        y3="-1.801989"
                        z3="-0.699913"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.021449"
                        y3="-1.010558"
                        z3="0.423948"/>
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               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15NO3/c1-12(18)15-8-4-13(5-9-15)2-3-14-6-10-16(11-7-14)17(19)20/h4-11H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,5,6,9,10,11,12,14,15,16,17,19,7,8,13,18,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35O1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s7;s8;s8;;s9s13;s10s13;s11;s12;s4s16s17;s1s13;s19;s5;s5;s6;s6;s9;s10;s11;s12;s14;s15;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
