<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278282</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.06543"
                        y3="2.22179"
                        z3="0.71561"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.38996"
                        y3="0.7468"
                        z3="-0.59182"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.56536"
                        y3="-3.06797"
                        z3="-0.72015"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.97236"
                        y3="-0.84322"
                        z3="-1.13424"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.49004"
                        y3="0.76249"
                        z3="0.39743"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.61863"
                        y3="-0.57452"
                        z3="0.49889"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.39366"
                        y3="-1.44285"
                        z3="-0.27536"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.23094"
                        y3="-0.92128"
                        z3="0.9597"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.36576"
                        y3="1.04777"
                        z3="0.47314"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.10343"
                        y3="0.71028"
                        z3="0.88678"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.16201"
                        y3="0.16003"
                        z3="-0.31414"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.70521"
                        y3="-1.07406"
                        z3="-0.69812"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.96941"
                        y3="-2.83293"
                        z3="-0.69709"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.78739"
                        y3="-0.36469"
                        z3="-0.01983"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.36034"
                        y3="2.06691"
                        z3="0.04429"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.57199"
                        y3="1.32951"
                        z3="-0.44488"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.91959"
                        y3="0.78592"
                        z3="-0.0320"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.82869"
                        y3="1.58905"
                        z3="0.66832"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.25805"
                        y3="-0.53665"
                        z3="-0.35647"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.0738"
                        y3="1.07071"
                        z3="1.03913"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.50138"
                        y3="-1.04975"
                        z3="0.0183"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.41113"
                        y3="-0.24686"
                        z3="0.71593"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.06353"
                        y3="-0.58858"
                        z3="2.00158"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.09582"
                        y3="-2.0398"
                        z3="0.99086"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.49403"
                        y3="1.38691"
                        z3="1.47816"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.3137"
                        y3="-1.74381"
                        z3="-1.30134"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.3316"
                        y3="-3.58416"
                        z3="0.0381"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.3729"
                        y3="-3.08271"
                        z3="-1.69984"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.14259"
                        y3="2.0875"
                        z3="0.81424"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.42121"
                        y3="2.82459"
                        z3="-0.74802"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.53291"
                        y3="2.43913"
                        z3="-0.37139"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.36953"
                        y3="1.07519"
                        z3="-1.51813"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.4460"
                        y3="1.09401"
                        z3="1.3539"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.5742"
                        y3="2.61562"
                        z3="0.92255"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.54348"
                        y3="-1.15913"
                        z3="-0.9017"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.09893"
                        y3="-2.40372"
                        z3="-1.31522"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.78135"
                        y3="1.69632"
                        z3="1.58048"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.76319"
                        y3="-2.07628"
                        z3="-0.23464"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.38054"
                        y3="-0.64814"
                        z3="1.00519"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <formula concise="C17H17NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.1861999999998</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/C17H17NO4/c19-10-14-7-16-15(21-11-22-16)6-13(14)8-17(20)18-9-12-4-2-1-3-5-12/h1-7,18-19H,8-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,10,12,8,16,13,15,17,6,7,9,11,14,5,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39OOOO1NC3C3CC3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s6s9;s2s9;s7s11;s3s7;s4s5s8;s1s2;s5;s16;s17;s17;s18;s19;s20s21;s8;s8;s10;s12;s13;s13;s15;s15;s16;s16;s5;s18;s19;s3;s20;s21;s22;/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-8640.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=000278282.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278282</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 14 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 2 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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="41">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 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 13 13 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">9 15 11 15 13 36 14 14 16 33 7 8 10 12 13 14 23 24 10 11 25 12 26 27 28 29 30 17 31 32 18 19 20 34 21 35 22 37 22 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.388 1.4668 1.389 1.4657 1.4238 1.0064 1.2268 1.3922 1.4838 1.0133 1.3979 1.5028 1.427 1.4265 1.5133 1.5186 1.1064 1.1271 1.3706 1.429 1.0858 1.3708 1.0875 1.1118 1.1094 1.0978 1.098 1.5106 1.1127 1.1214 1.4007 1.4032 1.3987 1.0878 1.3963 1.0933 1.3979 1.0886 1.3996 1.0892 1.0883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">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 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">9 11 13 14 14 16 7 7 8 6 6 12 6 6 6 14 14 23 1 1 10 6 6 9 2 2 9 7 7 11 3 3 3 7 7 27 4 4 5 1 1 1 2 2 29 5 5 5 17 17 31 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">15 15 36 16 33 33 8 10 10 12 13 13 14 23 24 23 24 24 10 11 11 9 25 25 9 12 12 11 26 26 7 27 28 27 28 28 5 8 8 2 29 30 29 30 30 17 31 32 31 32 32 18 19 19 20 34 34 21 35 35 22 37 37 22 38 38 21 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">106.0063 106.013 110.9565 120.4815 121.7268 116.2652 122.5799 121.4315 115.9854 120.8843 124.7155 114.3702 109.6851 111.0434 110.3759 113.3099 107.5277 104.7287 128.3026 109.9269 121.7705 116.9097 121.2289 121.8607 109.8968 128.2371 121.8661 117.1365 121.3055 121.5578 115.6329 102.7341 107.8704 110.1854 110.9011 109.0927 120.7934 122.9592 116.221 108.1547 107.8233 107.8395 107.8711 107.893 116.9789 110.966 108.5406 108.9652 111.846 109.9395 106.4412 120.6183 119.4153 119.9664 119.8557 120.4065 119.7374 119.9387 119.6231 120.4382 120.1841 119.8308 119.9851 120.1172 119.8715 120.0112 119.9377 120.0668 119.9955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">15 15 9 9 9 15 15 11 11 11 36 36 36 16 16 33 33 14 14 14 33 33 33 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 13 13 6 6 6 12 12 12 6 6 23 23 24 24 1 1 11 11 1 1 10 10 2 2 9 9 5 5 31 31 32 32 16 16 19 19 16 16 18 18 17 17 34 34 17 17 35 35 18 18 37 37 19 19 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">9 9 15 15 15 11 11 15 15 15 13 13 13 14 14 14 14 16 16 16 16 16 16 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">10 11 2 29 30 9 12 1 29 30 7 27 28 4 8 4 8 17 31 32 17 31 32 12 13 12 13 14 23 24 14 23 24 9 25 9 25 11 26 11 26 3 27 28 3 27 28 4 5 4 5 4 5 6 25 6 25 2 12 2 12 7 26 7 26 18 19 18 19 18 19 20 34 20 34 21 35 21 35 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">179.7451 -0.2441 0.4377 116.8395 -115.9982 0.3203 -179.6388 -0.4668 -116.8375 115.9345 -56.3713 -176.425 68.4113 -6.0098 175.8093 -171.3904 10.4286 -94.2256 142.488 26.9625 71.9235 -51.3629 -166.8884 -179.7185 2.3914 -0.4031 -178.2932 94.3954 -139.5938 -23.9046 -84.9547 41.0561 156.7453 0.451 -179.256 179.8093 0.1022 0.0992 179.9419 178.1953 -1.9619 -23.1142 92.7915 -146.3149 158.8736 -85.2208 35.6728 -72.8791 105.2585 162.4121 -19.4503 47.1728 -134.6896 179.7974 -0.4976 -0.2145 179.4905 -0.0494 179.9127 179.9605 -0.0774 -179.9075 0.2502 0.1378 -179.7045 -106.3573 73.6652 15.0076 -164.9699 133.0296 -46.9479 -179.801 -0.0478 0.1764 179.9296 179.9184 -0.1297 -0.0592 179.8926 -0.1761 179.7955 -179.9309 0.0407 -0.0589 -179.9636 179.9896 0.085 0.0583 179.9858 -179.9133 0.0143 0.0596 -179.868 179.9641 0.0365</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">215</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13861 NPrTT= 71389 LenC2= 11496 LenP2D= 36351.</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= 254 RedAO= T EigKep= 3.70D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 33 out of a maximum of 215</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="111">0.00006 0.00033 0.00093 0.00144 0.00239 0.00746 0.01079 0.01115 0.01460 0.01511 0.01742 0.01812 0.01893 0.01980 0.02040 0.02052 0.02079 0.02092 0.02103 0.02104 0.02112 0.02114 0.02119 0.02142 0.02204 0.02410 0.03339 0.04359 0.04772 0.05437 0.06240 0.06817 0.06941 0.07536 0.09163 0.09567 0.09720 0.09865 0.10740 0.11536 0.11747 0.12430 0.13755 0.15105 0.15590 0.15703 0.15963 0.15978 0.15989 0.15999 0.16000 0.16040 0.18625 0.20627 0.21410 0.21781 0.21893 0.22004 0.22381 0.23005 0.23528 0.23987 0.24333 0.24377 0.24766 0.24948 0.25204 0.25518 0.29015 0.30317 0.30631 0.31032 0.31237 0.32076 0.32282 0.32504 0.32613 0.32833 0.33345 0.33670 0.33829 0.33904 0.34393 0.34478 0.34921 0.34984 0.35020 0.35086 0.35258 0.35372 0.35433 0.36946 0.37698 0.39373 0.40578 0.41505 0.41629 0.41805 0.43556 0.44051 0.44942 0.45401 0.45502 0.45747 0.45825 0.46756 0.47964 0.49075 0.51540 0.81213 1.11454</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.97829898D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00169859 0.00000138 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00004269 0.00004268 0.00004268</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="205">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 R37 R38 R39 R40 R41 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="205">2.68260 2.81281 2.68305 2.81008 2.74896 1.91093 2.41739 2.59809 2.79230 1.93052 2.69533 2.89164 2.70126 2.70211 2.90415 2.90738 2.08901 2.08584 2.63002 2.66215 2.06773 2.63108 2.06796 2.09438 2.10150 2.08034 2.09081 2.88167 2.09123 2.08867 2.67609 2.68194 2.67321 2.07395 2.66682 2.07246 2.67022 2.07066 2.67570 2.07062 2.07053 1.82962 1.83191 1.94034 2.14621 2.07550 2.06002 2.14151 2.10154 2.03923 2.08967 2.17696 2.01560 1.93518 1.91631 1.92631 1.92370 1.86184 1.89960 2.23644 1.92952 2.11693 2.06707 2.10727 2.10884 1.92654 2.23586 2.12050 2.07061 2.10481 2.10777 2.04819 1.82938 1.92640 1.90694 1.87983 1.86508 2.12355 2.12837 2.03126 1.87857 1.90233 1.90107 1.90255 1.90245 1.97453 1.96721 1.90914 1.83912 1.92231 1.94122 1.88134 2.10624 2.09936 2.07750 2.10490 2.08795 2.09033 2.10260 2.08501 2.09555 2.09497 2.09278 2.09543 2.09755 2.09183 2.09379 2.08884 2.09728 2.09706 3.03126 -0.13650 0.21699 2.27805 -1.84328 0.13556 -3.03186 -0.21682 -2.27774 1.84256 -0.65454 -2.77333 1.50750 -0.01563 3.13157 -3.09812 0.04908 -2.07604 2.06236 0.04407 1.00695 -1.13784 3.12706 -3.08498 0.10572 0.00962 -3.08287 1.55913 -2.59414 -0.50006 -1.53704 0.59287 2.68695 -0.00332 3.13635 3.09395 -0.04956 -0.01073 3.13232 3.08617 -0.05398 -0.54923 1.52874 -2.73463 2.63960 -1.56561 0.45420 -1.10338 2.03258 3.05422 -0.09301 0.99464 -2.15259 3.11114 -0.02853 -0.00177 -3.14145 0.00075 -3.11701 3.11826 0.00050 -3.10741 0.03273 0.00579 -3.13725 -2.15587 0.99941 -0.01847 3.13682 2.06624 -1.06166 -3.12637 0.01190 0.00170 3.13997 3.12819 -0.00589 0.00007 -3.13402 -0.00261 3.13995 -3.14087 0.00169 -0.00094 -3.13633 3.13310 -0.00229 0.00171 -3.14155 -3.14084 -0.00092 0.00005 -3.13987 3.13543 -0.00449</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="205">-0.00007 0.00002 -0.00009 0.00005 0.00022 -0.00001 -0.00003 0.00005 -0.00011 -0.00002 0.00001 -0.00001 -0.00004 0.00000 -0.00016 0.00004 0.00002 -0.00002 0.00002 -0.00006 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00008 -0.00002 0.00003 0.00002 -0.00005 -0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00005 0.00000 -0.00001 0.00010 0.00009 -0.00011 0.00000 -0.00006 0.00010 0.00002 0.00001 -0.00003 0.00001 -0.00005 0.00004 0.00002 -0.00009 0.00012 -0.00006 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00005 0.00002 -0.00004 0.00004 -0.00001 -0.00005 -0.00013 -0.00011 0.00008 0.00016 0.00005 0.00006 0.00000 -0.00006 -0.00003 -0.00001 0.00007 -0.00004 0.00007 -0.00005 0.00025 -0.00009 0.00008 -0.00013 -0.00019 0.00008 -0.00013 0.00012 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00049 0.00050 -0.00080 -0.00087 -0.00090 -0.00049 -0.00045 0.00079 0.00085 0.00089 -0.00016 -0.00014 -0.00007 0.00019 0.00016 -0.00044 -0.00047 0.00146 0.00152 0.00143 0.00208 0.00214 0.00205 -0.00008 0.00004 0.00002 0.00015 -0.00014 -0.00026 -0.00022 -0.00024 -0.00037 -0.00032 -0.00002 -0.00004 0.00008 0.00006 -0.00003 0.00003 -0.00015 -0.00009 -0.00009 -0.00023 -0.00004 0.00003 -0.00010 0.00008 0.00018 0.00021 0.00032 0.00035 0.00033 0.00036 0.00003 0.00005 0.00003 0.00005 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 -0.00006 0.00003 -0.00002 -0.00196 -0.00177 -0.00200 -0.00180 -0.00210 -0.00191 0.00017 0.00024 -0.00002 0.00005 -0.00017 -0.00008 0.00002 0.00011 -0.00001 0.00006 -0.00007 -0.00001 0.00001 -0.00001 -0.00008 -0.00010 0.00004 0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="205">2.68253 2.81282 2.68296 2.81013 2.74918 1.91092 2.41736 2.59814 2.79218 1.93051 2.69534 2.89163 2.70121 2.70212 2.90399 2.90742 2.08903 2.08582 2.63004 2.66209 2.06771 2.63110 2.06795 2.09438 2.10146 2.08037 2.09079 2.88175 2.09121 2.08870 2.67611 2.68188 2.67317 2.07394 2.66685 2.07244 2.67024 2.07065 2.67565 2.07062 2.07052 1.82972 1.83201 1.94022 2.14621 2.07543 2.06012 2.14153 2.10155 2.03920 2.08968 2.17691 2.01564 1.93520 1.91622 1.92643 1.92364 1.86183 1.89962 2.23642 1.92954 2.11693 2.06706 2.10729 2.10883 1.92657 2.23580 2.12053 2.07057 2.10485 2.10776 2.04814 1.82925 1.92629 1.90702 1.87999 1.86513 2.12361 2.12837 2.03119 1.87854 1.90232 1.90114 1.90251 1.90252 1.97448 1.96747 1.90905 1.83920 1.92218 1.94103 1.88142 2.10611 2.09948 2.07751 2.10490 2.08796 2.09032 2.10259 2.08503 2.09554 2.09498 2.09279 2.09542 2.09758 2.09179 2.09380 2.08882 2.09728 2.09708 3.03175 -0.13601 0.21619 2.27718 -1.84418 0.13508 -3.03231 -0.21603 -2.27690 1.84345 -0.65471 -2.77347 1.50743 -0.01544 3.13174 -3.09857 0.04861 -2.07458 2.06388 0.04549 1.00903 -1.13570 3.12910 -3.08506 0.10576 0.00964 -3.08272 1.55899 -2.59441 -0.50029 -1.53729 0.59250 2.68662 -0.00334 3.13631 3.09403 -0.04950 -0.01075 3.13235 3.08602 -0.05407 -0.54932 1.52852 -2.73467 2.63963 -1.56572 0.45429 -1.10320 2.03279 3.05454 -0.09266 0.99497 -2.15223 3.11117 -0.02848 -0.00175 -3.14140 0.00075 -3.11704 3.11826 0.00046 -3.10741 0.03267 0.00583 -3.13728 -2.15784 0.99764 -0.02046 3.13501 2.06413 -1.06357 -3.12620 0.01213 0.00168 3.14002 3.12802 -0.00598 0.00009 -3.13391 -0.00261 3.14001 -3.14094 0.00168 -0.00093 -3.13634 3.13303 -0.00238 0.00175 -3.14152 -3.14087 -0.00096 0.00000 -3.13991 3.13541 -0.00450</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">0.000043 0.000012 0.006338 0.001698</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.404781e-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="41">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 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 13 13 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">9 15 11 15 13 36 14 14 16 33 7 8 10 12 13 14 23 24 10 11 25 12 26 27 28 29 30 17 31 32 18 19 20 34 21 35 22 37 22 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4196 1.4885 1.4198 1.487 1.4547 1.0112 1.2792 1.3748 1.4776 1.0216 1.4263 1.5302 1.4294 1.4299 1.5368 1.5385 1.1055 1.1038 1.3917 1.4088 1.0942 1.3923 1.0943 1.1083 1.1121 1.1009 1.1064 1.5249 1.1066 1.1053 1.4161 1.4192 1.4146 1.0975 1.4112 1.0967 1.413 1.0957 1.4159 1.0957 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">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 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">9 11 13 14 14 16 7 7 8 6 6 12 6 6 6 14 14 23 1 1 10 6 6 9 2 2 9 7 7 11 3 3 3 7 7 27 4 4 5 1 1 1 2 2 29 5 5 5 17 17 31 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">15 15 36 16 33 33 8 10 10 12 13 13 14 23 24 23 24 24 10 11 11 9 25 25 9 12 12 11 26 26 7 27 28 27 28 28 5 8 8 2 29 30 29 30 30 17 31 32 31 32 32 18 19 19 20 34 34 21 35 35 22 37 37 22 38 38 21 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">104.8294 104.961 111.1732 122.9689 118.9173 118.0306 122.6997 120.4096 116.8393 119.7293 124.7307 115.4854 110.8775 109.7963 110.3694 110.2201 106.6753 108.8389 128.1388 110.5534 121.2909 118.4345 120.7377 120.8276 110.3826 128.1051 121.4958 118.6371 120.5966 120.7663 117.3528 104.8156 110.3747 109.2595 107.7062 106.8614 121.6702 121.9464 116.3826 107.634 108.9953 108.9235 109.0081 109.0023 113.1324 112.713 109.3858 105.3737 110.1401 111.2239 107.7926 120.6788 120.2844 119.0322 120.6017 119.6309 119.7671 120.4702 119.4625 120.0659 120.0331 119.9073 120.0595 120.181 119.8529 119.9652 119.6816 120.1655 120.1529</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">15 15 9 9 9 15 15 11 11 11 36 36 36 16 16 33 33 14 14 14 33 33 33 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 13 13 6 6 6 12 12 12 6 6 23 23 24 24 1 1 11 11 1 1 10 10 2 2 9 9 5 5 31 31 32 32 16 16 19 19 16 16 18 18 17 17 34 34 17 17 35 35 18 18 37 37 19 19 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">9 9 15 15 15 11 11 15 15 15 13 13 13 14 14 14 14 16 16 16 16 16 16 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">10 11 2 29 30 9 12 1 29 30 7 27 28 4 8 4 8 17 31 32 17 31 32 12 13 12 13 14 23 24 14 23 24 9 25 9 25 11 26 11 26 3 27 28 3 27 28 4 5 4 5 4 5 6 25 6 25 2 12 2 12 7 26 7 26 18 19 18 19 18 19 20 34 20 34 21 35 21 35 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">173.6784 -7.821 12.4324 130.5229 -105.6122 7.7671 -173.7125 -12.4229 -130.5052 105.5708 -37.5027 -158.8999 86.3734 -0.8956 179.426 -177.5094 2.8122 -118.9483 118.1646 2.525 57.6939 -65.1932 179.1671 -176.7563 6.0571 0.5512 -176.6354 89.3315 -148.6335 -28.6516 -88.0662 33.9689 153.9508 -0.1904 179.6998 177.2704 -2.8395 -0.6146 179.4686 176.8243 -3.0926 -31.4686 87.5906 -156.6825 151.2378 -89.7031 26.0238 -63.2191 116.4583 174.9937 -5.3289 56.9884 -123.3341 178.2554 -1.6346 -0.1016 -179.9917 0.0432 -178.5914 178.6632 0.0286 -178.0415 1.8753 0.3319 -179.7514 -123.5225 57.2619 -1.058 179.7265 118.3867 -60.8288 -179.1277 0.6817 0.0975 179.907 179.2323 -0.3377 0.0039 -179.5661 -0.1493 179.9058 -179.9585 0.0966 -0.0538 -179.6984 179.5136 -0.131 0.0981 -179.9978 -179.957 -0.053 0.0027 -179.9014 179.6469</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.06543"
                                 y3="2.22179"
                                 z3="0.715614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.38996"
                                 y3="0.746796"
                                 z3="-0.591818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.565362"
                                 y3="-3.067966"
                                 z3="-0.720153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.972358"
                                 y3="-0.843215"
                                 z3="-1.134237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.490039"
                                 y3="0.762487"
                                 z3="0.397433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.618629"
                                 y3="-0.574516"
                                 z3="0.498888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.39366"
                                 y3="-1.442847"
                                 z3="-0.275355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.230937"
                                 y3="-0.921281"
                                 z3="0.959698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.365757"
                                 y3="1.047768"
                                 z3="0.473143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.103432"
                                 y3="0.710279"
                                 z3="0.886778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.162009"
                                 y3="0.16003"
                                 z3="-0.314136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.705207"
                                 y3="-1.074056"
                                 z3="-0.698124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.969413"
                                 y3="-2.832931"
                                 z3="-0.697093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.787391"
                                 y3="-0.364688"
                                 z3="-0.019833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.360336"
                                 y3="2.066911"
                                 z3="0.044287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.571987"
                                 y3="1.329513"
                                 z3="-0.444883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.919593"
                                 y3="0.785915"
                                 z3="-0.031998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.828694"
                                 y3="1.589048"
                                 z3="0.668315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.258052"
                                 y3="-0.53665"
                                 z3="-0.35647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.0738"
                                 y3="1.070711"
                                 z3="1.039129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.501384"
                                 y3="-1.049754"
                                 z3="0.018301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.41113"
                                 y3="-0.24686"
                                 z3="0.715933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.063533"
                                 y3="-0.588578"
                                 z3="2.001578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.095821"
                                 y3="-2.039803"
                                 z3="0.990855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.494025"
                                 y3="1.386914"
                                 z3="1.478155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.313696"
                                 y3="-1.743813"
                                 z3="-1.30134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.3316"
                                 y3="-3.584162"
                                 z3="0.038103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.372901"
                                 y3="-3.082715"
                                 z3="-1.699835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.142592"
                                 y3="2.087497"
                                 z3="0.814242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.421209"
                                 y3="2.824592"
                                 z3="-0.748021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.532912"
                                 y3="2.439127"
                                 z3="-0.371388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.369533"
                                 y3="1.075189"
                                 z3="-1.51813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.445996"
                                 y3="1.094013"
                                 z3="1.353899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.574203"
                                 y3="2.615615"
                                 z3="0.922547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.543481"
                                 y3="-1.159132"
                                 z3="-0.901698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.098928"
                                 y3="-2.40372"
                                 z3="-1.315222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.781354"
                                 y3="1.696318"
                                 z3="1.580482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.763192"
                                 y3="-2.076283"
                                 z3="-0.234638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.380538"
                                 y3="-0.648143"
                                 z3="1.005192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.1861999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO4/c19-10-14-7-16-15(21-11-22-16)6-13(14)8-17(20)18-9-12-4-2-1-3-5-12/h1-7,18-19H,8-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,10,12,8,16,13,15,17,6,7,9,11,14,5,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39OOOO1NC3C3CC3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s6s9;s2s9;s7s11;s3s7;s4s5s8;s1s2;s5;s16;s17;s17;s18;s19;s20s21;s8;s8;s10;s12;s13;s13;s15;s15;s16;s16;s5;s18;s19;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.374735 0.000000 6.503339 6.151880 0.000000 6.180252 6.580383 2.735976 0.000000 5.752742 6.950773 4.488434 2.278659 0.000000 3.721980 4.142275 2.968623 3.074493 3.385511 0.000000 4.148060 3.724580 2.486268 3.525240 4.516554 1.397900 0.000000 4.964052 5.639610 2.746269 2.416315 2.472443 1.502758 2.544555 0.000000 1.388043 2.306973 5.119124 4.997872 4.864758 2.384308 2.776398 3.733763 0.000000 2.482619 3.604004 4.384407 3.994788 3.627012 1.426952 2.463887 2.484662 1.370568 0.000000 2.306635 1.388980 4.849812 5.295356 5.728432 2.769359 2.387002 4.271442 1.428952 2.445957 0.000000 3.604305 2.482981 3.719515 4.703520 5.618160 2.456865 1.426498 3.852566 2.447290 2.874274 1.370797 0.000000 5.651481 4.952340 1.423774 3.578279 5.108114 2.579507 1.513335 3.069472 4.287080 3.883419 3.729872 2.471158 0.000000 5.548029 6.302557 3.102918 1.226824 1.392246 2.470229 3.368502 1.518640 4.414374 3.214709 4.985830 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6542418 0.1179702 0.1036698</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">39  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="254">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="254">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="254">1.13234 0.85931 0.94993 0.89830 1.02233 1.14425 1.26733 0.20473 0.35152 0.42389 1.13234 0.85931 0.95032 0.89768 1.12676 1.03533 1.27121 0.33439 0.21594 0.42694 1.13226 0.85956 0.93806 0.89640 0.98689 1.23545 1.24751 0.24352 0.45627 0.45741 1.13238 0.85932 0.96131 0.84954 1.18148 1.16979 1.07745 0.42311 0.39157 0.23556 1.15921 0.83109 0.82952 0.70705 1.05502 1.04804 0.99541 0.30326 0.23584 0.18047 1.17432 0.81389 0.74730 0.40941 0.88137 0.89106 0.83349 -0.11531 -0.10677 0.09093 1.17434 0.81390 0.75065 0.42333 0.88896 0.88911 0.82645 -0.09131 -0.03278 0.06975 1.17415 0.81412 0.71331 0.77639 0.86442 0.96518 0.88999 0.10361 0.30440 0.17631 1.17434 0.81390 0.77342 0.29498 0.93464 0.77419 0.87451 -0.01477 0.05146 0.14887 1.17427 0.81404 0.74487 0.53091 0.89812 0.90928 0.85236 0.17387 0.15215 0.24823 1.17435 0.81391 0.77334 0.30327 0.76685 0.94389 0.87057 0.03405 0.00012 0.14779 1.17426 0.81405 0.74227 0.54856 0.91013 0.89756 0.85255 0.15346 0.18243 0.24245 1.17433 0.81416 0.74083 0.63003 0.74190 0.91554 0.96098 0.08288 0.16676 0.23333 1.17452 0.81401 0.79292 0.23267 0.81897 0.80746 0.86738 0.09485 0.05283 0.04017 1.17458 0.81396 0.77922 0.60848 0.80539 0.79260 0.91402 0.07901 0.08005 0.17030 1.17427 0.81420 0.72463 0.73578 0.82395 0.91892 0.90793 0.05883 0.22538 0.19883 1.17438 0.81399 0.75912 0.34913 0.88298 0.90987 0.80622 -0.11302 -0.19126 0.11193 1.17437 0.81405 0.75272 0.53300 0.90242 0.92194 0.80562 0.09221 0.22043 0.21888 1.17436 0.81401 0.75361 0.54900 0.91364 0.91123 0.80437 0.10348 0.11215 0.22833 1.17439 0.81413 0.75646 0.50490 0.90557 0.91274 0.80281 0.09353 0.03916 0.21988 1.17439 0.81411 0.75613 0.51390 0.89938 0.92723 0.79427 0.01408 0.16218 0.18348 1.17439 0.81415 0.75615 0.51823 0.91546 0.90558 0.79935 0.15496 0.01450 0.18772 0.51254 0.26439 0.48773 0.19868 0.51595 0.22785 0.51384 0.22429 0.51302 0.25676 0.51729 0.28105 0.51709 0.24444 0.51707 0.24430 0.51173 0.26202 0.49926 0.24301 0.49970 0.20262 0.52064 0.24290 0.51385 0.21163 0.45956 0.16326 0.51970 0.25052 0.51894 0.24752 0.51932 0.24692</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0551 3.2927 2.0232</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8650</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.6609 -126.8481 -127.7641</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9770 5.9021 1.5146</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.4302 -4.7571 -5.6731 -0.9770 5.9021 1.5146</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.8561 52.0897 -21.1038 -22.9269 34.0584 28.6363 -18.3854 5.0633 -8.3912 10.7115</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10062.4666 -1864.0530 -498.8193 -364.4618 -82.2718 51.4448 -205.1958 -243.0839 -164.9183 -1819.5359 -1952.5738 -360.1966 21.3837 -17.1959 42.0764</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.169107"
                                 y3="2.172157"
                                 z3="1.052297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.545886"
                                 y3="0.877522"
                                 z3="-0.42968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.761963"
                                 y3="-3.087091"
                                 z3="-1.189748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.704708"
                                 y3="-0.836904"
                                 z3="-1.381098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.614111"
                                 y3="0.398741"
                                 z3="0.356599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.73736"
                                 y3="-0.671325"
                                 z3="0.477461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.55451"
                                 y3="-1.446504"
                                 z3="-0.397596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.311249"
                                 y3="-1.078656"
                                 z3="0.853991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.4845"
                                 y3="1.001442"
                                 z3="0.632874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.213286"
                                 y3="0.570755"
                                 z3="1.000946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.291581"
                                 y3="0.241064"
                                 z3="-0.236048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.852973"
                                 y3="-0.971221"
                                 z3="-0.761885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.174123"
                                 y3="-2.82609"
                                 z3="-0.957804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.705753"
                                 y3="-0.502435"
                                 z3="-0.146369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.409777"
                                 y3="2.202999"
                                 z3="0.230508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.661617"
                                 y3="1.031708"
                                 z3="-0.471318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.070887"
                                 y3="0.703053"
                                 z3="0.009623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.97957"
                                 y3="1.736417"
                                 z3="0.344083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.495376"
                                 y3="-0.647302"
                                 z3="0.112259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.292474"
                                 y3="1.430117"
                                 z3="0.772519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.803957"
                                 y3="-0.955435"
                                 z3="0.541468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.70737"
                                 y3="0.083138"
                                 z3="0.873192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.080165"
                                 y3="-0.730124"
                                 z3="1.877302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.203236"
                                 y3="-2.176563"
                                 z3="0.818507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.592866"
                                 y3="1.167371"
                                 z3="1.676512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.488301"
                                 y3="-1.550249"
                                 z3="-1.4391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.493962"
                                 y3="-3.611335"
                                 z3="-0.244067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.755602"
                                 y3="-2.983609"
                                 z3="-1.892556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.274299"
                                 y3="2.364196"
                                 z3="0.892727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.30606"
                                 y3="2.983613"
                                 z3="-0.546684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.508709"
                                 y3="2.127668"
                                 z3="-0.482463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.491138"
                                 y3="0.656463"
                                 z3="-1.496873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.601742"
                                 y3="0.606643"
                                 z3="1.356731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.662142"
                                 y3="2.784149"
                                 z3="0.266809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.799751"
                                 y3="-1.452971"
                                 z3="-0.151837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.29044"
                                 y3="-2.262775"
                                 z3="-1.537214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.986741"
                                 y3="2.238752"
                                 z3="1.026993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.122637"
                                 y3="-2.0014"
                                 z3="0.612302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.723763"
                                 y3="-0.156576"
                                 z3="1.204834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.1861999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO4/c19-10-14-7-16-15(21-11-22-16)6-13(14)8-17(20)18-9-12-4-2-1-3-5-12/h1-7,18-19H,8-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,10,12,8,16,13,15,17,6,7,9,11,14,5,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39OOOO1NC3C3CC3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s6s9;s2s9;s7s11;s3s7;s4s5s8;s1s2;s5;s16;s17;s17;s18;s19;s20s21;s8;s8;s10;s12;s13;s13;s15;s15;s16;s16;s5;s18;s19;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.401636 0.000000 6.655455 6.259535 0.000000 6.223337 6.550906 2.692783 0.000000 6.088892 7.218935 4.493100 2.318065 0.000000 3.785395 4.210309 3.093042 3.073329 3.520229 0.000000 4.219457 3.788199 2.555828 3.458524 4.620729 1.426309 0.000000 5.048779 5.733748 2.900660 2.467030 2.477320 1.530191 2.594995 0.000000 1.419569 2.322432 5.239299 4.998506 5.141538 2.423798 2.814105 3.800686 0.000000 2.528311 3.639645 4.503923 4.021235 3.885066 1.429443 2.478243 2.521883 1.391744 0.000000 2.324640 1.419807 4.944124 5.237944 5.937448 2.804566 2.427220 4.332769 1.408751 2.440934 0.000000 3.643078 2.528668 3.770188 4.601513 5.746026 2.470168 1.429897 3.894407 2.443875 2.858992 1.392306 0.000000 5.744818 5.036312 1.454687 3.524728 5.145669 2.625596 1.536810 3.131521 4.347107 3.921325 3.796313 2.509474 0.000000 5.688101 6.408395 3.150124 1.279229 1.374849 2.527150 3.403482 1.538520 4.519633 3.314944 5.053135 4.623916 3.788335 0.000000 1.488473 1.487032 7.183617 7.016068 7.253017 4.670051 4.676103 6.095324 2.304850 3.670879 2.305912 3.672078 6.096990 6.697844 0.000000 7.090896 8.209056 5.403847 2.854629 1.477621 4.811601 5.775374 3.879177 6.244590 5.113191 7.001959 6.821733 6.205132 2.506909 8.186079 0.000000 8.434627 9.628382 6.257805 3.954331 2.499749 5.986946 6.977270 4.805264 7.586919 6.363258 8.378822 8.135476 7.238157 3.577941 9.601125 1.524913 0.000000 9.186388 10.588750 7.654024 5.279459 3.621581 7.136678 8.212395 6.014767 8.500828 7.316244 9.408873 9.304208 8.584096 4.849590 10.400439 2.556247 1.416125 0.000000 9.160037 10.170827 5.940321 4.078631 3.074996 6.243473 7.113337 4.882610 8.165036 6.876015 8.838616 8.400237 7.097490 3.801200 10.307777 2.553882 1.419220 2.443421 0.000000 10.491595 11.912070 8.603531 6.403170 4.808722 8.305502 9.376206 7.064683 9.787363 8.552113 10.698284 10.538070 9.632891 5.982522 11.740264 3.858624 2.458878 1.414600 2.825098 0.000000 10.464453 11.537841 7.117048 5.450931 4.407128 7.546938 8.425376 6.124427 9.492794 8.174140 10.195883 9.744500 8.330482 5.164302 11.654193 3.853410 2.457025 2.822169 1.411222 2.445995 0.000000 11.076725 12.347907 8.372396 6.477674 5.129109 8.487596 9.472968 7.114152 10.235978 8.934887 11.055871 10.738063 9.523501 6.115702 12.317959 4.367564 2.842726 2.449200 2.450608 1.413021 1.415920 0.000000 5.081665 6.146609 3.927714 3.353296 2.541150 2.170095 3.436676 1.105458 4.017016 2.647734 4.810975 4.610588 4.100678 2.182831 6.302374 4.017143 4.772153 5.833996 4.904876 6.818923 6.038054 6.909433 0.000000 5.890174 6.279277 2.274715 2.730808 3.185640 2.176141 2.745976 1.103778 4.571746 3.409009 4.865344 4.155848 2.731586 2.135404 6.828937 4.490439 5.216762 6.511373 4.991431 7.429974 6.136308 7.270882 1.796769 0.000000 2.834829 4.488477 5.196758 4.317979 3.552135 2.199865 3.472610 2.713617 2.166793 1.094194 3.434966 3.953156 4.819254 3.375617 4.210970 4.767830 5.922179 6.730238 6.542677 7.941337 7.778664 8.409209 2.434968 3.721443 0.000000 4.490572 2.833988 4.038521 5.242095 6.653008 3.466032 2.198872 4.788363 3.436832 3.953248 2.166756 1.094319 2.686044 5.454105 4.209938 7.663186 8.968604 10.179513 9.161248 11.401708 10.497953 11.548060 5.576987 4.883732 5.047379 0.000000 6.159175 5.431255 2.041804 4.384266 5.772155 3.120369 2.171113 3.519152 4.798739 4.372495 4.251173 3.014174 1.108299 4.462396 6.521785 6.941865 7.859742 9.208586 7.600218 10.180921 8.747933 9.978072 4.316017 2.904317 5.228444 3.107018 0.000000 6.103447 4.983374 2.116422 4.104105 5.966019 3.464167 2.153610 4.140921 4.773858 4.615189 3.937228 2.555845 1.112066 4.602866 6.201044 6.891223 7.988161 9.333493 7.877455 10.413995 9.127103 10.324832 5.142760 3.809955 5.596502 2.293990 1.783258 0.000000 2.119947 2.118855 8.027395 8.007737 8.147236 5.474545 5.479342 6.885687 3.115702 4.440716 3.116567 4.441347 6.868404 7.616982 1.100871 9.137107 10.514853 11.284710 11.210002 12.602013 12.531065 13.180567 6.993676 7.581675 4.895153 4.893882 7.161718 6.981264 0.000000 2.123173 2.122928 7.610243 7.170908 7.442194 5.209900 5.217201 6.588782 2.939123 4.216905 2.940619 4.218825 6.612919 6.960939 1.106409 8.203626 9.666310 10.399190 10.473104 11.776232 11.837763 12.439908 6.854016 7.384441 4.693522 4.692657 7.175848 6.627514 1.842028 0.000000 6.852058 8.151205 6.196069 3.584781 2.119793 5.175416 6.198233 4.474236 6.199268 5.188615 7.061441 7.081821 6.833344 3.206408 7.950876 1.106631 2.170731 2.634655 3.464246 4.047027 4.627376 4.862783 4.520811 5.251055 4.733525 7.962435 7.617067 7.471713 8.893162 7.861767 0.000000 7.290710 8.110580 4.969023 2.331283 2.066629 4.851929 5.575790 4.048528 6.353195 5.327106 6.911405 6.590698 5.846660 2.520815 8.234080 1.105277 2.183417 3.278371 2.882028 4.494312 4.210442 4.870578 4.463102 4.543861 5.197162 7.320210 6.680931 6.398044 9.244426 8.192361 1.787116 0.000000 5.987171 7.372464 5.071029 3.222454 1.021588 3.681838 4.956562 2.598561 5.152639 3.831751 6.115706 6.060702 5.603382 2.071753 7.278608 2.155407 2.814368 3.702914 3.390311 4.798164 4.556682 5.155124 2.210600 3.360636 3.259171 7.039707 6.093332 6.514156 8.083088 7.549219 2.553182 2.989409 0.000000 8.887209 10.407889 8.124897 5.611499 3.871528 7.275872 8.391658 6.324608 8.347444 7.260137 9.321444 9.363130 8.927989 5.159978 10.088737 2.760069 2.178690 1.097485 3.438976 2.178790 3.919651 3.441819 6.118274 6.970290 6.612591 10.267801 9.611090 9.641205 10.962385 10.003330 2.372688 3.514383 3.910947 0.000000 8.837091 9.635835 4.955486 3.386726 2.909358 5.627307 6.359014 4.248779 7.726591 6.448332 8.267194 7.692101 6.182411 3.236722 9.916033 2.751554 2.178996 3.436584 1.096697 3.921773 2.178315 3.444498 4.437753 4.181992 6.268123 8.387985 6.654161 6.953101 10.823509 10.136812 3.820612 2.823349 3.368832 4.344211 0.000000 6.435700 6.221560 1.011219 1.745794 3.781204 2.947067 2.662901 2.668414 5.056324 4.262451 4.896057 3.867931 2.049708 2.454719 7.019658 4.550208 5.496363 6.877923 5.313619 7.893483 6.570520 7.764194 3.748620 2.358910 4.877525 4.259032 2.889005 2.592855 7.944812 7.325447 5.312601 4.032462 4.493199 7.297535 4.393712 0.000000 11.156076 12.690216 9.660278 7.397466 5.718411 9.213061 10.326957 8.018466 10.551453 9.350048 11.523306 11.445673 10.654270 6.952820 12.422131 4.733771 3.449003 2.178862 3.920835 1.095744 3.440572 2.179076 7.712225 8.440039 8.670605 12.333480 11.212620 11.432851 13.262313 12.415484 4.726898 5.392958 5.636552 2.505813 5.017506 8.932876 0.000000 11.114502 12.063512 7.198877 5.889282 5.113987 7.972881 8.753324 6.504211 10.065513 8.732390 10.686640 10.122374 8.484195 5.671429 12.280851 4.727858 3.447748 3.917885 2.175224 3.439451 1.095728 2.180660 6.456865 6.331656 8.408486 10.816828 8.807442 9.276970 13.146143 12.522328 5.595372 4.969974 5.272054 5.015366 2.506089 6.768773 4.347129 0.000000 12.119679 13.409868 9.291367 7.511127 6.193200 9.502994 10.482108 8.095354 11.282433 9.965718 12.107962 11.770831 10.477188 7.155266 13.379342 5.463225 3.938401 3.443096 3.443402 2.180156 2.182633 1.095675 7.853818 8.189439 9.422043 12.572478 10.882857 11.287296 14.226645 13.516837 5.938142 5.944798 6.171282 4.347560 4.349606 8.728250 2.512454 2.513579 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6172851 0.1095377 0.0966745</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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13861 NPrTT= 71389 LenC2= 11288 LenP2D= 35645.</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= 254 RedAO= T EigKep= 3.97D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 238 238 238 239 239 MxSgAt= 39 MxSgA2= 39.</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">-1011.99164371903</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.99601170045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004367981421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.22319152538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.227179824929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.24941284101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026221315634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.33433155817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084918717159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.33777944888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003447890711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.33829066592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000511217036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.33846911648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178450558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.33847746968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008353207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.33852823659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050766909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.33853495706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006720472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.33853395856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000998506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.33853517293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001214373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.33853520699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.33853520880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.33853520889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.33853520894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-1012.33853521</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.008458246906e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.754274767433e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.038159308594e+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">IVT=      215224 IEndB=      215224 NGot=   402653184 MDV=   402519371</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402519371 LenY=   402454414</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">Fock matrices will be formed incrementally for  20 cycles.</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">-2.16677469e-02 1.29544300e+00 7.95986016e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 8 7 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000778088 0.015758944 0.007925469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014726051 -0.002682618 -0.007886093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025316511 -0.007271104 -0.009600875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006644131 -0.027943965 -0.062688820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001029231 -0.004075829 -0.013733659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002118542 0.006308598 0.009387196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012323683 -0.006592019 -0.009255868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009198592 -0.023286789 0.016629162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009476378 -0.014008721 -0.011348751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004356771 -0.005241749 -0.001181546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012907327 0.010468746 0.011644502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004370971 -0.004021712 -0.001333231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004379758 -0.011858124 0.002208047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001337791 0.033329057 0.059096050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004814360 0.004486050 -0.000004216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006933920 0.006703354 -0.009883132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007428985 0.007801729 -0.004893786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000487693 0.004042539 0.001399030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004849421 -0.007590829 -0.004877785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007197945 0.006178410 0.006158019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001745265 -0.009932914 -0.002089475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009532527 -0.003598494 0.002929985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001241622 0.007718991 -0.002651840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000690548 0.014740971 -0.004156472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002598655 0.002728542 0.003042753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002063165 -0.002813518 -0.002512960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004887920 0.001973163 -0.003942549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009350158 0.001466712 0.001666279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005471105 0.005640894 -0.000885867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006059592 0.004995835 0.000515809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001108374 -0.004296801 0.001843328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002483510 -0.000435437 0.012244747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003943550 -0.000987339 0.007086006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002167034 0.006038024 0.000638956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001083392 -0.000272612 -0.001124711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001729409 -0.000277174 0.006890537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003535155 0.002696414 0.002521317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001217128 -0.004187214 -0.001130205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004680804 -0.001702009 0.001354647</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062688820</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011400298</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">-1012.35592043272</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35607974459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159311866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35607831887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001425718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35608164777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003328900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35615952545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077877678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35616209733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002571883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35616014191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001955419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35616354887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003406954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35616361085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35616361120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35616361131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35616361136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1012.35616361</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">1.007506035966e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.684788897299e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.003822512403e+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">IVT=      215224 IEndB=      215224 NGot=   402653184 MDV=   402519371</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402519371 LenY=   402454414</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">Fock matrices will be formed incrementally for  20 cycles.</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="254">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">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 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 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="254">-18.813284 -18.812762 -18.751300 -18.723869 -14.046629 -10.020016 -10.017487 -9.971178 -9.970857 -9.948172 -9.936515 -9.927144 -9.926210 -9.919761 -9.918387 -9.917912 -9.916151 -9.915696 -9.914829 -9.914781 -9.914535 -9.912892 -1.030221 -0.962763 -0.946722 -0.895856 -0.861766 -0.794462 -0.785443 -0.728749 -0.707794 -0.701706 -0.683012 -0.666283 -0.635091 -0.628515 -0.588775 -0.567138 -0.556081 -0.550300 -0.546308 -0.539036 -0.482020 -0.473425 -0.469312 -0.465613 -0.458298 -0.443547 -0.434765 -0.424070 -0.414374 -0.409183 -0.403605 -0.401141 -0.394424 -0.382590 -0.381061 -0.372342 -0.366098 -0.362010 -0.353798 -0.352223 -0.343154 -0.330291 -0.325973 -0.322794 -0.313227 -0.311107 -0.309726 -0.306591 -0.272158 -0.258474 -0.242615 -0.235784 -0.230236 -0.225195 -0.213945 -0.196844 -0.181191 -0.051114 -0.048343 -0.043853 -0.041418 -0.023969 0.024417 0.039202 0.049187 0.068115 0.079847 0.086036 0.089706 0.096625 0.097494 0.101123 0.114190 0.117582 0.122324 0.123745 0.130130 0.132329 0.140076 0.144503 0.147846 0.150139 0.157251 0.167646 0.172490 0.175976 0.184025 0.186673 0.198439 0.202560 0.208054 0.212682 0.223073 0.228427 0.234583 0.240216 0.243943 0.251529 0.257059 0.271717 0.278623 0.281391 0.283862 0.288408 0.291576 0.297956 0.299430 0.308779 0.318564 0.329038 0.331906 0.336648 0.339536 0.347497 0.351206 0.354680 0.362068 0.365268 0.374272 0.380325 0.382477 0.386307 0.390126 0.395036 0.397354 0.400995 0.405131 0.410414 0.411746 0.421842 0.425437 0.434663 0.450621 0.457912 0.460800 0.465121 0.477006 0.480445 0.488741 0.494115 0.508977 0.514409 0.529469 0.553319 0.566467 0.586382 0.593891 0.604046 0.617832 0.622514 0.625292 0.638892 0.651718 0.679702 0.682918 0.704581 0.710478 0.715779 0.734244 0.752830 0.765162 0.777520 0.790604 0.807663 0.816746 0.821861 0.831578 0.838042 0.846845 0.874048 0.897133 0.897643 0.904075 0.925697 0.938722 0.948367 0.964007 0.967612 0.981482 0.987564 1.009314 1.011283 1.031251 1.035976 1.049911 1.075259 1.077386 1.099492 1.108642 1.125920 1.138404 1.147158 1.158649 1.160813 1.172265 1.184619 1.201557 1.249578 1.270571 1.307354 1.322968 1.339154 1.367495 1.403519 1.444124 1.485693 1.682636 1.741063 1.757042 1.762622 22.268921 22.298288 22.450264 22.462605 22.520348 22.530754 22.546803 22.569841 22.599791 22.607325 22.641655 22.650159 22.672910 22.688289 22.703846 22.766661 22.788308 31.471325 41.522127 41.541892 41.551001 41.559482</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">29.116455 29.116437 29.117556 29.118029 22.045397 15.959649 15.957818 15.953548 15.953640 15.957288 15.959160 15.955951 15.955650 15.955416 15.954719 15.954032 15.955127 15.955924 15.955995 15.954005 15.956166 15.954811 2.305643 2.432880 2.815242 2.500300 2.123398 1.568485 1.512359 1.580679 1.655314 1.651370 1.606412 1.664613 1.684681 1.684881 1.836157 1.533272 1.430458 1.621241 1.712689 1.566063 1.327414 1.371062 1.574390 1.230137 1.290910 1.460229 1.507463 1.347594 1.410913 1.327606 1.332813 1.703384 1.437852 1.214744 1.215067 1.335767 1.756441 1.482074 1.381766 1.359695 1.721509 1.197087 2.252767 1.468585 1.636061 1.931104 1.839866 1.420497 1.584583 2.039456 1.671287 1.192038 1.852668 1.510166 1.985413 2.152583 1.981112 1.502559 1.504643 1.580471 1.703096 1.936698 2.139287 1.341611 2.356521 2.090865 1.727500 1.345217 1.623099 1.403290 1.320792 1.500759 1.381094 1.289311 1.268099 1.324176 1.306720 1.559621 1.346425 1.308144 1.262227 1.423938 1.413183 1.331667 1.427363 1.643398 1.367498 1.597274 2.003001 1.848626 1.395149 1.191231 1.394826 1.402545 1.284119 1.402277 1.589433 1.385209 1.719634 1.492269 1.426872 1.828814 1.658217 1.694021 1.570280 1.429056 1.546755 1.683835 1.535181 1.698085 1.671576 1.665757 2.118583 1.942965 1.709343 1.666966 1.783530 1.692150 1.652985 2.325140 2.304407 2.427098 1.727186 1.755900 1.821341 1.691414 1.830983 1.735020 2.032379 2.027588 2.222494 1.987963 2.172767 2.096993 2.346222 2.041161 2.111335 1.897308 2.079499 1.900312 2.242722 1.959903 1.926601 2.056768 2.472626 2.072162 2.372126 2.298216 2.670644 3.214603 2.794814 2.206014 1.950416 2.457955 2.344167 2.525981 2.356799 2.477265 2.320230 2.643248 2.484012 2.400671 2.428820 2.717394 2.556955 2.712171 2.672993 2.822747 2.628123 2.582832 2.911762 2.726982 2.944312 2.923045 2.957462 2.867418 2.904797 2.828315 3.000076 2.856672 3.001229 2.925236 2.863057 2.943100 2.923224 2.587684 2.843135 2.730723 2.704834 2.692075 2.728959 2.789143 2.966993 2.803748 2.987346 2.712018 2.894418 2.742870 2.900572 2.676041 2.974715 2.844232 2.830285 2.915012 3.314025 3.111478 5.049285 5.233939 5.252659 5.404687 57.408944 57.408802 57.398452 57.394603 57.410589 57.412405 57.406349 57.403201 57.395524 57.399320 57.392309 57.388647 57.396872 57.397852 57.398035 57.381407 57.386890 80.073319 105.845871 105.840241 105.842622 105.846412</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.007506035966D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14204.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T16:22:48.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O N C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.253920 -0.250230 -0.453319 -0.281516 -0.344916 0.380299 0.287621 -0.781886 0.174469 -0.498095 0.171879 -0.517723 -0.460754 0.304207 -0.217608 -0.582741 0.496653 -0.435640 -0.364173 -0.223564 -0.239145 -0.240497 0.223067 0.313587 0.256194 0.261874 0.230218 0.201659 0.238467 0.238630 0.226248 0.257732 0.297680 0.236468 0.274520 0.377182 0.229782 0.233538 0.233755</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-10.02002 -10.01749 -9.97118 -9.97086 -9.94817 -9.93652 -9.92714 -9.92621 -9.91976 -9.91839 -9.91791 -9.91615 -9.91570 -9.91483 -9.91478 -9.91454 -9.91289 -1.03022 -0.96276 -0.94672 -0.89586 -0.86177 -0.79446 -0.78544 -0.72875 -0.70779 -0.70171 -0.68301 -0.66628 -0.63509 -0.62851 -0.58877 -0.56714 -0.55608 -0.55030 -0.54631 -0.53904 -0.48202 -0.47343 -0.46931 -0.46561 -0.45830 -0.44355 -0.43477 -0.42407 -0.41437 -0.40918 -0.40360 -0.40114 -0.39442 -0.38259 -0.38106 -0.37234 -0.36610 -0.36201 -0.35380 -0.35222 -0.34315 -0.33029 -0.32597 -0.32279 -0.31323 -0.31111 -0.30973 -0.30659 -0.27216 -0.25847 -0.24262 -0.23578 -0.23024 -0.22520 -0.21394 -0.19684 -0.18119</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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">16  C  1S</scalar>
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                           <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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  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="254">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">1.13242 0.85925 0.95386 0.91086 1.04041 1.14245 1.22138 0.24265 0.35971 0.40578 1.13242 0.85925 0.95427 0.91010 1.11129 1.02173 1.27096 0.34477 0.22374 0.43567 1.13230 0.85954 0.93918 0.90445 0.97762 1.17718 1.29843 0.25982 0.41568 0.49986 1.13247 0.85926 0.96402 0.87298 1.20734 1.14181 1.04207 0.44817 0.41798 0.23242 1.15919 0.83111 0.82888 0.70586 1.03908 1.07885 0.98594 0.25566 0.30122 0.16916 1.17437 0.81394 0.74630 0.43545 0.86866 0.87559 0.83499 -0.11441 -0.09756 0.06044 1.17440 0.81392 0.75096 0.45543 0.88188 0.87256 0.82102 -0.08530 -0.00831 0.04547 1.17419 0.81411 0.71643 0.76986 0.85865 0.95933 0.88621 0.10869 0.29720 0.18169 1.17437 0.81393 0.77064 0.31681 0.92863 0.77810 0.86154 -0.01833 0.05567 0.13915 1.17430 0.81406 0.74465 0.54777 0.88966 0.89188 0.86026 0.18590 0.15368 0.24526 1.17438 0.81392 0.77078 0.32623 0.75902 0.92279 0.88341 0.03348 0.02337 0.11523 1.17430 0.81406 0.74367 0.55979 0.90505 0.87911 0.85647 0.15219 0.19103 0.23802 1.17437 0.81418 0.73866 0.64234 0.75081 0.90269 0.94437 0.09382 0.17152 0.21173 1.17459 0.81405 0.79218 0.24743 0.82225 0.77635 0.86465 0.08922 0.07496 0.02125 1.17462 0.81398 0.77719 0.61917 0.82327 0.79435 0.87380 0.09974 0.07535 0.15146 1.17426 0.81419 0.72718 0.71557 0.82318 0.92545 0.90993 0.05560 0.22316 0.16845 1.17441 0.81403 0.75647 0.38524 0.88150 0.91979 0.77972 -0.11357 -0.26688 0.18467 1.17440 0.81407 0.75200 0.55397 0.90432 0.93021 0.77566 0.09939 0.19648 0.23905 1.17439 0.81404 0.75230 0.55921 0.91266 0.92570 0.77341 0.10571 0.12409 0.22226 1.17442 0.81416 0.75627 0.51945 0.90577 0.92761 0.76921 0.07546 0.04729 0.22711 1.17442 0.81414 0.75622 0.52360 0.89893 0.93831 0.76544 0.00663 0.12989 0.21841 1.17443 0.81418 0.75622 0.53161 0.91942 0.91050 0.77069 0.14903 -0.02052 0.23270 0.51426 0.27345 0.49949 0.19303 0.51278 0.23924 0.51081 0.23267 0.51398 0.25851 0.51659 0.28432 0.51472 0.24458 0.51431 0.25295 0.51353 0.25588 0.50243 0.22615 0.49496 0.19925 0.51599 0.25216 0.51433 0.23511 0.45454 0.16879 0.51586 0.25557 0.51559 0.25398 0.51556 0.25271</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O N C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.268768 -0.264195 -0.464053 -0.318517 -0.354962 0.402234 0.277972 -0.766353 0.179485 -0.507426 0.177401 -0.513685 -0.444482 0.323074 -0.202937 -0.536986 0.484608 -0.439547 -0.363777 -0.216742 -0.225980 -0.238258 0.212290 0.307480 0.247982 0.256522 0.227502 0.199090 0.240697 0.232745 0.230584 0.271412 0.305789 0.231843 0.250565 0.376671 0.228572 0.230424 0.231730</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.90849519e-01 1.49099732e+00 1.16121054e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2476 3.7897 2.9515</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9629</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.2451 -127.7568 -132.6067</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8085 7.1181 -4.3881</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.9578 -4.5539 -9.4039 -1.8085 7.1181 -4.3881</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">16.3491 69.4766 -21.9593 -18.0465 48.3022 23.5119 -20.8421 7.2116 2.0643 -1.0020</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10702.7422 -1888.5594 -586.6315 -342.9373 -56.3187 -44.9009 -303.6207 -266.0670 -224.4282 -1876.9850 -2153.6359 -420.2707 -20.2029 -32.3716 11.6210</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">-1012.3561636</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.211E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.794E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.3772634,-3.3857272,-6.9915362,-1.3445725,5.2921346,-3.2624748</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H17N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4908495 1.4909973 1.1612105</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="-4.16910684"
                        y3="2.17215665"
                        z3="1.05229659">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000023564 -0.000065403 0.000031534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005527 -0.000043276 0.000066101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000039168 0.000009935 0.000002738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000021330 -0.000027296 0.000007773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000019128 0.000025642 0.000023268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001838 0.000025904 -0.000001595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000012551 -0.000012124 0.000000779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006161 -0.000025209 0.000002747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000011515 0.000014856 -0.000038082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006153 0.000001273 -0.000004471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008423 0.000034695 -0.000007769</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000053874 0.000030397 0.000006014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005039 -0.000003529 -0.000016956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000035053 0.000031793 -0.000064451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000018065 -0.000007935 0.000012246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002541 -0.000022047 -0.000005538</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000956 0.000001438 0.000007855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013111 0.000007592 -0.000008190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000010395 0.000015681 0.000007141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008571 -0.000011915 0.000007651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000432 0.000013166 0.000001398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003196 0.000006381 0.000003258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003266 0.000001823 -0.000004855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000848 0.000000143 0.000003387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000012924 -0.000006330 0.000004432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000017691 -0.000011864 0.000005560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000389 0.000012437 -0.000020321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003091 0.000006126 -0.000013264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000711 -0.000006736 0.000010664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000014574 -0.000002907 -0.000016853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000012747 0.000007197 -0.000001966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000943 -0.000000974 -0.000001890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000930 0.000002285 0.000003631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000012240 -0.000009508 0.000006603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000003295 0.000000784 0.000000229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001852 0.000001420 0.000007568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002824 0.000001873 0.000002973</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-5.54588552"
                        y3="0.87752234"
                        z3="-0.42968035"/>
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                        id="a3"
                        x3="-0.76196339"
                        y3="-3.08709147"
                        z3="-1.18974812"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.70470774"
                        y3="-0.83690447"
                        z3="-1.38109796"/>
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                        id="a5"
                        x3="1.61411098"
                        y3="0.3987407"
                        z3="0.35659907"/>
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                        x3="-1.73736042"
                        y3="-0.67132549"
                        z3="0.4774607"/>
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                        x3="-2.55450986"
                        y3="-1.44650365"
                        z3="-0.39759591"/>
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                        id="a8"
                        x3="-0.3112495"
                        y3="-1.07865588"
                        z3="0.85399149"/>
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                        id="a9"
                        x3="-3.48449984"
                        y3="1.00144153"
                        z3="0.63287426"/>
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                        id="a10"
                        x3="-2.21328625"
                        y3="0.5707552"
                        z3="1.00094607"/>
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                        x3="-4.29158116"
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                        z3="-0.23604754"/>
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                        x3="-2.17412301"
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                        z3="-0.95780362"/>
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                        y3="-0.50243496"
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                        id="a30"
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                        id="a31"
                        x3="2.50870938"
                        y3="2.12766809"
                        z3="-0.48246276"/>
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                        z3="-1.49687341"/>
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                        z3="-1.53721367"/>
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                        id="a37"
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                        y3="2.23875159"
                        z3="1.02699294"/>
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                        id="a38"
                        x3="6.12263668"
                        y3="-2.00140029"
                        z3="0.61230189"/>
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                        id="a39"
                        x3="7.72376312"
                        y3="-0.15657603"
                        z3="1.20483421"/>
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               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
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                  <bond atomRefs2="a2 a11" order="S"/>
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                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
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                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.1861999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H17NO4/c19-10-14-7-16-15(21-11-22-16)6-13(14)8-17(20)18-9-12-4-2-1-3-5-12/h1-7,18-19H,8-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,10,12,8,16,13,15,17,6,7,9,11,14,5,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39OOOO1NC3C3CC3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s6s9;s2s9;s7s11;s3s7;s4s5s8;s1s2;s5;s16;s17;s17;s18;s19;s20s21;s8;s8;s10;s12;s13;s13;s15;s15;s16;s16;s5;s18;s19;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278282</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H17NO4)]</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">
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                        z3="-0.42968"/>
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                        id="a3"
                        x3="-0.76196"
                        y3="-3.08709"
                        z3="-1.18975"/>
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                        x3="0.70471"
                        y3="-0.8369"
                        z3="-1.3811"/>
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                        x3="1.61411"
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                        z3="0.63287"/>
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                        id="a10"
                        x3="-2.21329"
                        y3="0.57076"
                        z3="1.00095"/>
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                        id="a11"
                        x3="-4.29158"
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                        z3="-0.23605"/>
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                        id="a12"
                        x3="-3.85297"
                        y3="-0.97122"
                        z3="-0.76189"/>
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                        id="a13"
                        x3="-2.17412"
                        y3="-2.82609"
                        z3="-0.9578"/>
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                        id="a14"
                        x3="0.70575"
                        y3="-0.50244"
                        z3="-0.14637"/>
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                        id="a15"
                        x3="-5.40978"
                        y3="2.2030"
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                        y3="1.03171"
                        z3="-0.47132"/>
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                        id="a17"
                        x3="4.07089"
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                        z3="0.00962"/>
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                        id="a18"
                        x3="4.97957"
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                        x3="4.49538"
                        y3="-0.6473"
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                        id="a20"
                        x3="6.29247"
                        y3="1.43012"
                        z3="0.77252"/>
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                        x3="5.80396"
                        y3="-0.95544"
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                        id="a22"
                        x3="6.70737"
                        y3="0.08314"
                        z3="0.87319"/>
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                        id="a23"
                        x3="-0.08017"
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                        z3="1.8773"/>
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                        y3="-2.17656"
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                        y3="0.65646"
                        z3="-1.49687"/>
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                        z3="1.35673"/>
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                        x3="4.66214"
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                        z3="0.26681"/>
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                        id="a35"
                        x3="3.79975"
                        y3="-1.45297"
                        z3="-0.15184"/>
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                        id="a36"
                        x3="-0.29044"
                        y3="-2.26277"
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                        x3="6.98674"
                        y3="2.23875"
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                        y3="-2.0014"
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                        id="a39"
                        x3="7.72376"
                        y3="-0.15658"
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                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <formula concise="C17H17NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.1861999999998</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/C17H17NO4/c19-10-14-7-16-15(21-11-22-16)6-13(14)8-17(20)18-9-12-4-2-1-3-5-12/h1-7,18-19H,8-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,10,12,8,16,13,15,17,6,7,9,11,14,5,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39OOOO1NC3C3CC3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s6s9;s2s9;s7s11;s3s7;s4s5s8;s1s2;s5;s16;s17;s17;s18;s19;s20s21;s8;s8;s10;s12;s13;s13;s15;s15;s16;s16;s5;s18;s19;s3;s20;s21;s22;/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-10159.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=000278282-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278282</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 14 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 2 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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">0.000190 0.000049 0.075826 0.027684</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.419559e-05</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">1661.1041808795</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">596</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="-4.169107"
                                 y3="2.172157"
                                 z3="1.052297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.545886"
                                 y3="0.877522"
                                 z3="-0.42968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.761963"
                                 y3="-3.087091"
                                 z3="-1.189748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.704708"
                                 y3="-0.836904"
                                 z3="-1.381098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.614111"
                                 y3="0.398741"
                                 z3="0.356599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.73736"
                                 y3="-0.671325"
                                 z3="0.477461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.55451"
                                 y3="-1.446504"
                                 z3="-0.397596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.311249"
                                 y3="-1.078656"
                                 z3="0.853991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.4845"
                                 y3="1.001442"
                                 z3="0.632874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.213286"
                                 y3="0.570755"
                                 z3="1.000946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.291581"
                                 y3="0.241064"
                                 z3="-0.236048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.852973"
                                 y3="-0.971221"
                                 z3="-0.761885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.174123"
                                 y3="-2.82609"
                                 z3="-0.957804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.705753"
                                 y3="-0.502435"
                                 z3="-0.146369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.409777"
                                 y3="2.202999"
                                 z3="0.230508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.661617"
                                 y3="1.031708"
                                 z3="-0.471318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.070887"
                                 y3="0.703053"
                                 z3="0.009623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.97957"
                                 y3="1.736417"
                                 z3="0.344083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.495376"
                                 y3="-0.647302"
                                 z3="0.112259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.292474"
                                 y3="1.430117"
                                 z3="0.772519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.803957"
                                 y3="-0.955435"
                                 z3="0.541468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.70737"
                                 y3="0.083138"
                                 z3="0.873192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.080165"
                                 y3="-0.730124"
                                 z3="1.877302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.203236"
                                 y3="-2.176563"
                                 z3="0.818507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.592866"
                                 y3="1.167371"
                                 z3="1.676512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.488301"
                                 y3="-1.550249"
                                 z3="-1.4391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.493962"
                                 y3="-3.611335"
                                 z3="-0.244067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.755602"
                                 y3="-2.983609"
                                 z3="-1.892556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.274299"
                                 y3="2.364196"
                                 z3="0.892727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.30606"
                                 y3="2.983613"
                                 z3="-0.546684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.508709"
                                 y3="2.127668"
                                 z3="-0.482463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.491138"
                                 y3="0.656463"
                                 z3="-1.496873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.601742"
                                 y3="0.606643"
                                 z3="1.356731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.662142"
                                 y3="2.784149"
                                 z3="0.266809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.799751"
                                 y3="-1.452971"
                                 z3="-0.151837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.29044"
                                 y3="-2.262775"
                                 z3="-1.537214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.986741"
                                 y3="2.238752"
                                 z3="1.026993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.122637"
                                 y3="-2.0014"
                                 z3="0.612302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.723763"
                                 y3="-0.156576"
                                 z3="1.204834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.1861999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO4/c19-10-14-7-16-15(21-11-22-16)6-13(14)8-17(20)18-9-12-4-2-1-3-5-12/h1-7,18-19H,8-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,10,12,8,16,13,15,17,6,7,9,11,14,5,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39OOOO1NC3C3CC3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s6s9;s2s9;s7s11;s3s7;s4s5s8;s1s2;s5;s16;s17;s17;s18;s19;s20s21;s8;s8;s10;s12;s13;s13;s15;s15;s16;s16;s5;s18;s19;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.401636 0.000000 6.655455 6.259535 0.000000 6.223338 6.550907 2.692783 0.000000 6.088892 7.218935 4.493099 2.318065 0.000000 3.785396 4.210309 3.093042 3.073329 3.520228 0.000000 4.219457 3.788200 2.555828 3.458524 4.620729 1.426310 0.000000 5.048780 5.733748 2.900659 2.467030 2.477319 1.530191 2.594996 0.000000 1.419569 2.322432 5.239300 4.998506 5.141538 2.423799 2.814105 3.800687 0.000000 2.528312 3.639646 4.503922 4.021234 3.885066 1.429442 2.478243 2.521884 1.391745 0.000000 2.324640 1.419807 4.944124 5.237944 5.937448 2.804567 2.427220 4.332769 1.408751 2.440934 0.000000 3.643079 2.528669 3.770188 4.601513 5.746026 2.470169 1.429897 3.894407 2.443875 2.858992 1.392306 0.000000 5.744819 5.036312 1.454687 3.524728 5.145669 2.625597 1.536810 3.131521 4.347108 3.921325 3.796313 2.509474 0.000000 5.688102 6.408396 3.150123 1.279229 1.374849 2.527150 3.403483 1.538520 4.519633 3.314945 5.053136 4.623916 3.788335 0.000000 1.488473 1.487032 7.183617 7.016068 7.253017 4.670050 4.676103 6.095324 2.304849 3.670879 2.305911 3.672078 6.096989 6.697844 0.000000 7.090897 8.209057 5.403846 2.854628 1.477621 4.811601 5.775374 3.879177 6.244590 5.113191 7.001959 6.821733 6.205131 2.506909 8.186079 0.000000 8.434627 9.628382 6.257805 3.954331 2.499749 5.986946 6.977271 4.805264 7.586920 6.363258 8.378822 8.135476 7.238157 3.577941 9.601126 1.524913 0.000000 9.186388 10.588750 7.654023 5.279458 3.621581 7.136677 8.212395 6.014766 8.500828 7.316243 9.408872 9.304208 8.584096 4.849589 10.400439 2.556247 1.416125 0.000000 9.160037 10.170827 5.940320 4.078631 3.074995 6.243472 7.113337 4.882610 8.165036 6.876014 8.838616 8.400237 7.097490 3.801199 10.307776 2.553881 1.419219 2.443420 0.000000 10.491595 11.912070 8.603531 6.403169 4.808722 8.305501 9.376206 7.064682 9.787363 8.552113 10.698284 10.538070 9.632891 5.982522 11.740264 3.858624 2.458878 1.414600 2.825097 0.000000 10.464453 11.537842 7.117048 5.450931 4.407128 7.546938 8.425376 6.124426 9.492795 8.174140 10.195883 9.744500 8.330482 5.164302 11.654194 3.853411 2.457025 2.822170 1.411223 2.445995 0.000000 11.076725 12.347907 8.372396 6.477673 5.129109 8.487596 9.472968 7.114151 10.235978 8.934886 11.055871 10.738063 9.523501 6.115702 12.317959 4.367563 2.842726 2.449200 2.450608 1.413020 1.415920 0.000000 5.081665 6.146609 3.927714 3.353297 2.541150 2.170094 3.436676 1.105459 4.017016 2.647733 4.810975 4.610587 4.100678 2.182832 6.302373 4.017143 4.772154 5.833995 4.904876 6.818923 6.038055 6.909433 0.000000 5.890175 6.279277 2.274714 2.730808 3.185640 2.176141 2.745976 1.103778 4.571747 3.409009 4.865344 4.155847 2.731586 2.135404 6.828937 4.490438 5.216762 6.511372 4.991431 7.429973 6.136308 7.270881 1.796769 0.000000 2.834829 4.488477 5.196758 4.317979 3.552135 2.199865 3.472611 2.713618 2.166793 1.094194 3.434966 3.953156 4.819254 3.375618 4.210969 4.767830 5.922179 6.730237 6.542677 7.941337 7.778664 8.409209 2.434968 3.721443 0.000000 4.490573 2.833988 4.038521 5.242096 6.653009 3.466034 2.198873 4.788364 3.436833 3.953249 2.166757 1.094320 2.686045 5.454105 4.209938 7.663187 8.968605 10.179514 9.161249 11.401708 10.497954 11.548060 5.576988 4.883732 5.047380 0.000000 6.159176 5.431255 2.041804 4.384267 5.772155 3.120370 2.171113 3.519152 4.798740 4.372495 4.251174 3.014175 1.108299 4.462396 6.521785 6.941865 7.859742 9.208586 7.600217 10.180921 8.747933 9.978071 4.316017 2.904317 5.228444 3.107019 0.000000 6.103448 4.983375 2.116422 4.104105 5.966019 3.464167 2.153610 4.140921 4.773858 4.615188 3.937228 2.555845 1.112066 4.602866 6.201044 6.891223 7.988161 9.333493 7.877455 10.413994 9.127103 10.324831 5.142761 3.809955 5.596502 2.293990 1.783259 0.000000 2.119947 2.118855 8.027396 8.007738 8.147236 5.474546 5.479343 6.885688 3.115702 4.440717 3.116568 4.441347 6.868404 7.616982 1.100871 9.137108 10.514853 11.284710 11.210002 12.602013 12.531065 13.180567 6.993676 7.581676 4.895153 4.893882 7.161719 6.981264 0.000000 2.123173 2.122929 7.610243 7.170909 7.442194 5.209901 5.217201 6.588783 2.939122 4.216906 2.940619 4.218825 6.612919 6.960939 1.106410 8.203627 9.666311 10.399190 10.473104 11.776232 11.837764 12.439908 6.854016 7.384441 4.693522 4.692658 7.175849 6.627514 1.842028 0.000000 6.852058 8.151206 6.196068 3.584781 2.119792 5.175415 6.198233 4.474236 6.199267 5.188614 7.061440 7.081821 6.833343 3.206408 7.950876 1.106632 2.170732 2.634656 3.464246 4.047028 4.627377 4.862783 4.520811 5.251054 4.733525 7.962435 7.617067 7.471712 8.893162 7.861767 0.000000 7.290710 8.110581 4.969023 2.331283 2.066629 4.851929 5.575791 4.048527 6.353195 5.327105 6.911405 6.590699 5.846660 2.520814 8.234080 1.105276 2.183417 3.278371 2.882027 4.494312 4.210442 4.870577 4.463102 4.543861 5.197162 7.320211 6.680931 6.398044 9.244427 8.192361 1.787115 0.000000 5.987171 7.372464 5.071028 3.222453 1.021587 3.681837 4.956562 2.598560 5.152639 3.831750 6.115705 6.060702 5.603382 2.071753 7.278608 2.155407 2.814369 3.702913 3.390311 4.798164 4.556682 5.155124 2.210600 3.360635 3.259171 7.039707 6.093331 6.514156 8.083088 7.549219 2.553182 2.989408 0.000000 8.887209 10.407889 8.124896 5.611498 3.871528 7.275871 8.391658 6.324608 8.347444 7.260136 9.321443 9.363130 8.927988 5.159977 10.088737 2.760069 2.178689 1.097485 3.438976 2.178790 3.919651 3.441819 6.118274 6.970290 6.612591 10.267801 9.611089 9.641204 10.962385 10.003330 2.372688 3.514382 3.910948 0.000000 8.837092 9.635835 4.955486 3.386726 2.909358 5.627307 6.359015 4.248779 7.726592 6.448332 8.267194 7.692102 6.182411 3.236722 9.916033 2.751554 2.178996 3.436583 1.096697 3.921772 2.178315 3.444498 4.437754 4.181992 6.268123 8.387986 6.654161 6.953101 10.823510 10.136813 3.820612 2.823349 3.368832 4.344211 0.000000 6.435701 6.221560 1.011219 1.745795 3.781205 2.947067 2.662901 2.668414 5.056324 4.262451 4.896057 3.867931 2.049708 2.454719 7.019657 4.550208 5.496364 6.877923 5.313619 7.893483 6.570520 7.764194 3.748620 2.358910 4.877525 4.259032 2.889005 2.592854 7.944812 7.325447 5.312601 4.032463 4.493198 7.297534 4.393713 0.000000 11.156075 12.690216 9.660277 7.397466 5.718411 9.213060 10.326957 8.018465 10.551453 9.350048 11.523306 11.445672 10.654270 6.952819 12.422130 4.733771 3.449002 2.178863 3.920835 1.095744 3.440573 2.179077 7.712225 8.440038 8.670605 12.333480 11.212620 11.432850 13.262313 12.415484 4.726898 5.392957 5.636552 2.505813 5.017506 8.932876 0.000000 11.114503 12.063513 7.198877 5.889283 5.113987 7.972881 8.753324 6.504211 10.065514 8.732390 10.686640 10.122374 8.484195 5.671429 12.280851 4.727857 3.447748 3.917885 2.175225 3.439451 1.095727 2.180659 6.456866 6.331656 8.408486 10.816829 8.807442 9.276970 13.146143 12.522329 5.595372 4.969974 5.272054 5.015365 2.506089 6.768773 4.347129 0.000000 12.119679 13.409869 9.291366 7.511127 6.193200 9.502994 10.482108 8.095353 11.282433 9.965717 12.107962 11.770830 10.477187 7.155266 13.379341 5.463225 3.938400 3.443096 3.443402 2.180156 2.182633 1.095675 7.853818 8.189439 9.422043 12.572479 10.882857 11.287295 14.226645 13.516837 5.938142 5.944798 6.171282 4.347560 4.349605 8.728250 2.512454 2.513578 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H17NO4</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="4.146966"
                                 y3="-2.470955"
                                 z3="0.454118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.585937"
                                 y3="-0.797295"
                                 z3="-0.492497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.833598"
                                 y3="3.265265"
                                 z3="-0.188109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.619217"
                                 y3="1.203387"
                                 z3="-1.131013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.602732"
                                 y3="-0.499188"
                                 z3="0.096735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.738203"
                                 y3="0.439865"
                                 z3="0.686942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.592053"
                                 y3="1.438264"
                                 z3="0.131512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.296074"
                                 y3="0.727583"
                                 z3="1.109989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.479624"
                                 y3="-1.21967"
                                 z3="0.38996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.192574"
                                 y3="-0.909006"
                                 z3="0.818847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.323168"
                                 y3="-0.237122"
                                 z3="-0.164668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.906234"
                                 y3="1.083703"
                                 z3="-0.306461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.234518"
                                 y3="2.928079"
                                 z3="0.011501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.674504"
                                 y3="0.502461"
                                 z3="-0.062335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.422953"
                                 y3="-2.260421"
                                 z3="-0.282824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.611342"
                                 y3="-0.831371"
                                 z3="-0.930749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.041146"
                                 y3="-0.651033"
                                 z3="-0.432251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.961986"
                                 y3="-1.726067"
                                 z3="-0.474251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.472119"
                                 y3="0.605928"
                                 z3="0.066241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.293149"
                                 y3="-1.551864"
                                 z3="-0.028434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.799001"
                                 y3="0.781582"
                                 z3="0.513546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.714446"
                                 y3="-0.29762"
                                 z3="0.467556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.020387"
                                 y3="0.081658"
                                 z3="1.963697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.187835"
                                 y3="1.783569"
                                 z3="1.412482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.543807"
                                 y3="-1.678171"
                                 z3="1.248671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.569998"
                                 y3="1.836479"
                                 z3="-0.742673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.520985"
                                 y3="3.449263"
                                 z3="0.946718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.856653"
                                 y3="3.360707"
                                 z3="-0.802423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.257497"
                                 y3="-2.629553"
                                 z3="0.332963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.355204"
                                 y3="-2.760141"
                                 z3="-1.267624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.456185"
                                 y3="-1.871588"
                                 z3="-1.2750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.396147"
                                 y3="-0.158621"
                                 z3="-1.780887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.634421"
                                 y3="-1.007193"
                                 z3="0.982492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.639619"
                                 y3="-2.701923"
                                 z3="-0.859297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.766855"
                                 y3="1.445274"
                                 z3="0.095274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.379401"
                                 y3="2.59517"
                                 z3="-0.794114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.996624"
                                 y3="-2.391062"
                                 z3="-0.067467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.122329"
                                 y3="1.75777"
                                 z3="0.891874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.744977"
                                 y3="-0.160286"
                                 z3="0.813459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C17H17NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.1861999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17NO4/c19-10-14-7-16-15(21-11-22-16)6-13(14)8-17(20)18-9-12-4-2-1-3-5-12/h1-7,18-19H,8-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,21,18,19,10,12,8,16,13,15,17,6,7,9,11,14,5,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:39OOOO1NC3C3CC3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s6s9;s2s9;s7s11;s3s7;s4s5s8;s1s2;s5;s16;s17;s17;s18;s19;s20s21;s8;s8;s10;s12;s13;s13;s15;s15;s16;s16;s5;s18;s19;s3;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6172852 0.1095377 0.0966745</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= 13861 NPrTT= 71389 LenC2= 11288 LenP2D= 35645.</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= 254 RedAO= T EigKep= 3.97D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39.</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">-1012.02706503582</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.97915004046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.047914995352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.22009628574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.240946245277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.27981224488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059715959136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35128807338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071475828504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35530146782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004013394442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35582665908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000525191252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35599790942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171250341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35601262201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014712588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35610661366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093991657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35611081369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004200024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35610904462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001769069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35611130710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002262480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35611139642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35611139963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35611139969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35611139975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.35611139974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1012.35611140</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.007506399412e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.684789316411e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.003822624719e+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">IVT=      215644 IEndB=      215644 NGot=   402653184 MDV=   402518951</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402518951 LenY=   402453994</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">Fock matrices will be formed incrementally for  20 cycles.</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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652536 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 690000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 4.54D+02 8.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.41D+02 1.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 6.58D-01 6.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 4.27D-04 1.82D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 6.83D-08 1.59D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 4.35D-12 1.93D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.06D-15 3.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 570 with 120 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 203.88 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">281.852 -4.117 210.627 -25.998 3.691 119.155</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">445.909 -2.316 435.550 -72.937 -7.498 218.120</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">PT4314.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T16:40:55.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.81329 -18.81277 -18.75130 -18.72387 -14.04663 -10.02002 -10.01749 -9.97117 -9.97085 -9.94817 -9.93651 -9.92714 -9.92620 -9.91975 -9.91838 -9.91791 -9.91614 -9.91569 -9.91483 -9.91478 -9.91453 -9.91288 -1.03022 -0.96276 -0.94672 -0.89585 -0.86177 -0.79445 -0.78544 -0.72875 -0.70779 -0.70171 -0.68301 -0.66628 -0.63509 -0.62851 -0.58878 -0.56714 -0.55608 -0.55030 -0.54631 -0.53904 -0.48202 -0.47343 -0.46931 -0.46562 -0.45830 -0.44354 -0.43477 -0.42407 -0.41437 -0.40918 -0.40360 -0.40114 -0.39442 -0.38259 -0.38106 -0.37234 -0.36610 -0.36201 -0.35379 -0.35222 -0.34316 -0.33029 -0.32598 -0.32279 -0.31323 -0.31111 -0.30973 -0.30659 -0.27216 -0.25847 -0.24262 -0.23578 -0.23024 -0.22520 -0.21395 -0.19684 -0.18119</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="175">-0.05111 -0.04834 -0.04385 -0.04141 -0.02397 0.02442 0.03920 0.04917 0.06814 0.07985 0.08604 0.08971 0.09663 0.09749 0.10112 0.11421 0.11758 0.12233 0.12375 0.13014 0.13234 0.14008 0.14452 0.14786 0.15014 0.15728 0.16765 0.17251 0.17598 0.18402 0.18669 0.19845 0.20257 0.20807 0.21270 0.22305 0.22842 0.23449 0.24020 0.24393 0.25153 0.25707 0.27172 0.27863 0.28138 0.28386 0.28839 0.29158 0.29795 0.29944 0.30879 0.31858 0.32904 0.33194 0.33666 0.33953 0.34749 0.35121 0.35470 0.36208 0.36528 0.37428 0.38033 0.38249 0.38631 0.39015 0.39503 0.39739 0.40099 0.40515 0.41048 0.41176 0.42186 0.42541 0.43467 0.45062 0.45791 0.46082 0.46513 0.47702 0.48046 0.48873 0.49414 0.50899 0.51440 0.52948 0.55333 0.56648 0.58639 0.59389 0.60406 0.61779 0.62251 0.62530 0.63888 0.65179 0.67971 0.68289 0.70458 0.71049 0.71578 0.73425 0.75283 0.76515 0.77751 0.79056 0.80765 0.81673 0.82186 0.83157 0.83805 0.84684 0.87403 0.89713 0.89764 0.90407 0.92570 0.93873 0.94839 0.96401 0.96762 0.98149 0.98757 1.00930 1.01127 1.03127 1.03596 1.04989 1.07523 1.07739 1.09950 1.10865 1.12591 1.13840 1.14715 1.15864 1.16081 1.17226 1.18465 1.20158 1.24960 1.27058 1.30735 1.32296 1.33915 1.36752 1.40353 1.44412 1.48569 1.68262 1.74106 1.75703 1.76262 22.26893 22.29829 22.45027 22.46261 22.52035 22.53076 22.54681 22.56984 22.59979 22.60733 22.64166 22.65016 22.67292 22.68829 22.70385 22.76666 22.78831 31.47132 41.52213 41.54189 41.55100 41.55948</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O N C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.268695 -0.264132 -0.464068 -0.318553 -0.355056 0.402301 0.277769 -0.766256 0.179401 -0.507384 0.177568 -0.513685 -0.444421 0.323115 -0.203108 -0.536910 0.484770 -0.439509 -0.363892 -0.216777 -0.226049 -0.238220 0.212265 0.307410 0.247942 0.256517 0.227487 0.199110 0.240723 0.232788 0.230576 0.271363 0.305788 0.231846 0.250579 0.376675 0.228579 0.230442 0.231698</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O N C 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="22">-0.268695 -0.264132 -0.087392 -0.318553 -0.049268 0.402301 0.277769 -0.246582 0.179401 -0.259442 0.177568 -0.257167 -0.017824 0.323115 0.270404 -0.034971 0.484770 -0.207663 -0.113314 0.011802 0.004393 -0.006522</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.39421199e-01 -1.77159197e+00 6.19032782e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.81851630e+02 -4.11722762e+00 2.10626956e+02 -2.59982983e+01 3.69051361e+00 1.19154718e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.9714 -3.5751 -0.0007 -0.0002 0.0004 1.3385 8.7233 20.6822 29.9804</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="111">6.1050 20.5964 29.9644 36.8321 52.2388 76.5617 83.7372 131.0160 144.5228 169.5281 185.5711 216.2038 224.0105 266.1411 273.8404 310.9195 320.0338 354.9260 364.4951 402.5735 409.3628 424.5070 432.5603 481.3975 505.4431 571.7353 586.5625 616.2397 620.3600 629.1206 651.3143 675.9897 702.2416 706.1396 716.9040 730.7285 757.4711 777.5488 800.8763 807.9428 812.1665 837.9090 855.8456 860.1045 866.8119 888.0286 920.0426 940.1619 971.8931 979.0659 981.5560 990.1355 995.8418 998.3790 1009.2595 1026.0080 1032.4743 1052.8019 1069.8065 1088.4503 1125.3408 1141.3615 1157.6335 1173.4539 1175.5858 1187.8990 1213.1917 1217.9805 1229.5927 1238.7321 1255.4370 1278.2131 1305.4318 1322.9751 1336.0259 1352.9755 1361.3957 1386.0557 1405.7466 1409.6419 1423.0281 1441.6515 1443.2635 1466.8355 1469.8507 1475.6933 1485.2260 1486.2467 1498.6921 1592.7210 1595.9195 1614.8467 1622.8356 1625.0684 2932.1316 2996.1413 2996.2625 2999.6643 3000.8804 3058.6336 3068.7974 3106.3654 3116.2393 3124.8580 3136.0399 3148.0270 3154.8246 3158.1271 3165.0191 3177.4982 3550.2394</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">5.0803 5.0026 4.3741 4.4423 5.1208 3.7934 3.1150 3.8579 6.4662 6.4913 4.4552 5.9953 6.6615 4.9223 3.9819 4.7182 6.6734 2.4803 5.5374 2.8046 3.6720 3.8745 3.0786 4.2202 3.4855 2.7949 3.9051 6.2399 2.9715 1.8457 5.5947 9.1152 4.4993 1.9755 5.9711 3.9698 1.8625 3.7303 1.1847 4.0391 3.6057 9.7189 1.2560 1.8685 1.4945 2.1558 1.4183 2.0838 5.8144 1.3944 3.6013 6.0637 1.9562 1.3681 2.3721 2.2214 6.4808 3.9889 1.4892 1.5624 1.1115 2.1314 1.7291 1.0547 1.7471 1.1128 2.4975 1.1879 1.2358 1.3671 3.5967 1.6996 1.4165 1.3468 1.4404 1.4125 1.2807 6.1060 1.2897 4.2038 2.8548 1.8301 1.2258 1.5059 1.1753 1.2814 2.0399 1.4955 1.9458 5.9567 6.0952 6.0278 7.8114 9.3079 1.0657 1.0791 1.0763 1.0603 1.0607 1.1005 1.1019 1.1110 1.0876 1.0865 1.0913 1.0961 1.0922 1.0925 1.1015 1.0714 1.0778</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0001 0.0013 0.0023 0.0036 0.0082 0.0131 0.0129 0.0390 0.0796 0.1099 0.0904 0.1651 0.1970 0.2054 0.1759 0.2687 0.4027 0.1841 0.4335 0.2678 0.3625 0.4114 0.3394 0.5762 0.5246 0.5383 0.7916 1.3961 0.6738 0.4304 1.3983 2.4541 1.3073 0.5804 1.8081 1.2489 0.6296 1.3288 0.4477 1.5535 1.4013 4.0203 0.5420 0.8144 0.6616 1.0017 0.7073 1.0852 3.2359 0.7875 2.0443 3.5025 1.1430 0.8035 1.4236 1.3778 4.0704 2.6049 1.0042 1.0906 0.8294 1.6360 1.3652 0.8557 1.4225 0.9252 2.1658 1.0383 1.1008 1.2360 3.3400 1.6361 1.4222 1.3889 1.5148 1.5234 1.3986 6.9114 1.5016 4.9217 3.4061 2.2410 1.5044 1.9091 1.4960 1.6441 2.6512 1.9464 2.5750 8.9030 9.1466 9.2612 12.1208 14.4826 5.3980 5.7072 5.6928 5.6212 5.6279 6.0659 6.1139 6.3164 6.2228 6.2509 6.3233 6.3998 6.4047 6.4201 6.5011 6.3734 8.0037</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.2058 0.5152 0.3715 3.8506 0.2252 12.6055 10.9628 7.9663 4.5135 1.6478 2.2578 0.1539 6.0889 0.5135 15.1518 10.6883 6.3171 14.4485 0.4942 0.8867 14.6360 1.3353 5.8071 25.0733 17.3400 12.7248 4.5334 1.7267 53.4408 54.9816 6.7915 0.1146 5.7554 44.5611 0.1923 10.2348 55.9502 33.5547 323.5433 31.5195 4.3135 17.7817 0.1190 2.8331 25.9136 18.4931 4.5410 9.0410 169.3694 0.0568 14.5152 0.2920 27.9044 3.3208 5.5134 14.3414 34.1551 6.7362 8.0564 16.0848 0.4957 1.5525 47.2377 0.1378 33.8779 0.4757 1.7269 20.6046 36.6652 22.2872 256.4858 23.9082 18.9211 17.7605 3.0676 7.3096 0.4052 4.7868 61.8796 1.5588 12.2565 25.9537 18.3595 125.1260 32.7729 68.4218 1.2637 83.2318 195.6527 181.6173 26.7929 5.4908 0.0788 0.3223 112.6446 64.0653 8.0168 135.0124 24.5840 10.2468 3.2886 32.3837 8.6933 2.4421 11.6262 37.2560 6.3719 2.3552 29.5071 529.7102 22.0198</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 8 8 8 7 6 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 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12987">0.09 0.04 -0.05 0.03 0.10 -0.03 -0.10 -0.08 0.04 -0.03 -0.13 0.03 0.00 -0.14 0.04 0.00 -0.05 0.02 -0.04 -0.01 0.03 -0.01 -0.10 0.03 0.05 0.01 -0.02 0.04 -0.04 -0.01 0.01 0.05 -0.01 -0.03 0.04 0.01 -0.09 -0.02 0.06 -0.01 -0.12 0.04 0.08 0.09 -0.06 0.00 -0.15 0.05 0.00 -0.03 0.01 -0.06 0.02 0.09 0.06 0.05 -0.12 -0.06 0.14 0.05 0.07 0.16 -0.16 0.01 0.21 -0.07 0.02 -0.12 0.03 -0.04 -0.11 0.04 0.07 -0.07 -0.02 -0.06 0.07 0.02 -0.13 -0.03 0.08 -0.10 0.02 0.08 0.10 0.11 -0.07 0.09 0.11 -0.06 -0.05 -0.18 0.13 0.05 -0.22 0.01 0.01 -0.12 0.05 -0.11 -0.03 0.19 0.11 0.01 -0.18 -0.07 -0.09 0.03 -0.10 0.18 0.12 0.11 0.22 -0.25 0.01 0.30 -0.10 -0.09 -0.02 -0.02 -0.08 -0.07 -0.10 0.03 0.06 0.09 -0.05 0.11 0.11 0.05 0.02 0.06 -0.01 0.04 0.05 0.00 0.01 0.01 0.01 0.07 0.08 -0.06 -0.01 -0.01 -0.03 0.03 0.04 -0.05 -0.03 -0.05 -0.03 -0.02 -0.04 0.03 0.02 0.00 0.00 0.07 0.09 -0.11 -0.06 -0.08 0.09 -0.03 0.04 0.07 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