<?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-KIMIK2160</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000160884</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.3187"
                        y3="-0.6248"
                        z3="-2.1297"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.0610"
                        y3="-2.0026"
                        z3="1.8367"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.4876"
                        y3="-1.8212"
                        z3="1.3403"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.3458"
                        y3="-0.8692"
                        z3="-2.4023"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.1909"
                        y3="-0.9420"
                        z3="-0.3853"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.7846"
                        y3="-1.9313"
                        z3="1.5318"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.1860"
                        y3="-0.5254"
                        z3="0.1246"/>
                  <atom elementType="C" id="a8" x3="2.0449" y3="0.8605" z3="0.7764"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1719"
                        y3="1.9636"
                        z3="-0.2678"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.5648"
                        y3="-0.6183"
                        z3="-0.5481"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.9716"
                        y3="3.3719"
                        z3="0.3223"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.0821"
                        y3="-0.6826"
                        z3="-0.9216"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.0871"
                        y3="-1.5698"
                        z3="1.2236"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.7679"
                        y3="-1.9749"
                        z3="-1.1867"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.6019"
                        y3="3.4605"
                        z3="1.0001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.0962"
                        y3="4.4711"
                        z3="-0.7337"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.3801"
                        y3="-1.5775"
                        z3="0.8519"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.3274"
                        y3="-0.7435"
                        z3="-1.1787"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.5374"
                        y3="-0.2077"
                        z3="-0.5053"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.3983"
                        y3="0.6303"
                        z3="0.5954"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.7983"
                        y3="-0.5493"
                        z3="-0.9811"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.5348"
                        y3="1.1333"
                        z3="1.2284"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.9349"
                        y3="-0.0463"
                        z3="-0.3480"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.8032"
                        y3="0.7951"
                        z3="0.7567"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.0790"
                        y3="0.9175"
                        z3="1.2873"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.8087"
                        y3="0.9977"
                        z3="1.5532"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.1685"
                        y3="1.9629"
                        z3="-0.7193"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.4487"
                        y3="1.8287"
                        z3="-1.0797"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.3681"
                        y3="-0.4384"
                        z3="0.1775"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.6896"
                        y3="0.1147"
                        z3="-1.3510"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.7430"
                        y3="3.5490"
                        z3="1.0826"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.7317"
                        y3="-2.7947"
                        z3="-0.4642"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.0585"
                        y3="-2.2027"
                        z3="-1.9850"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.7648"
                        y3="-2.0093"
                        z3="-1.6421"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.6634"
                        y3="-2.5174"
                        z3="2.3532"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.5589"
                        y3="2.8680"
                        z3="1.9183"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.1993"
                        y3="3.1316"
                        z3="0.3299"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.3848"
                        y3="4.4941"
                        z3="1.2927"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.3309"
                        y3="4.3636"
                        z3="-1.5098"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.9862"
                        y3="5.4626"
                        z3="-0.2820"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.0774"
                        y3="4.4311"
                        z3="-1.2180"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.4276"
                        y3="0.9429"
                        z3="0.9678"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.9178"
                        y3="-1.2073"
                        z3="-1.8375"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.4323"
                        y3="1.7950"
                        z3="2.0835"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.9226"
                        y3="-0.3103"
                        z3="-0.7147"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.6882"
                        y3="1.1881"
                        z3="1.2486"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
               </bondArray>
               <formula concise="C 18 H 22 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.20359999999977</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/C18H22N2O4/c1-4-18(11-10-12(2)3)15(22)19-17(24)20(16(18)23)14(21)13-8-6-5-7-9-13/h5-9,12,19H,4,10-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,10,24,22,23,20,21,9,8,11,19,18,13,12,17,7,6,5,4,2,1,3/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1/rA:46O1O1O1O1NNCCCCCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s1s5s7;s2s6s7;s10;s11;s11;s3s5s6;s4s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s6;s15;s15;s15;s16;s16;s16;s20;s21;s22;s23;s24;/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-17439.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=000160884.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000160884</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 16 16 14 14 12 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 0 2 2 0 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 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="47">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 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 18 19 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">12 13 17 18 12 17 18 13 17 35 8 10 12 13 9 25 26 11 27 28 14 29 30 15 16 31 32 33 34 36 37 38 39 40 41 19 20 21 22 42 23 43 24 44 24 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.2324 1.2295 1.2347 1.2302 1.4055 1.4037 1.4002 1.3864 1.3943 1.0163 1.538 1.537 1.529 1.5193 1.5242 1.0942 1.098 1.54 1.0941 1.0956 1.5131 1.0973 1.0943 1.5308 1.5293 1.0975 1.0933 1.092 1.0965 1.0936 1.0951 1.0959 1.0952 1.0951 1.0949 1.4848 1.3904 1.3903 1.3948 1.0857 1.3949 1.0866 1.3949 1.0861 1.3949 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">12 12 17 13 13 17 8 8 8 10 10 12 7 7 7 9 9 25 8 8 8 11 11 27 7 7 7 14 14 29 9 9 9 15 15 16 1 1 5 2 2 6 10 10 10 32 32 33 11 11 11 36 36 37 11 11 11 39 39 40 3 3 5 4 4 5 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">17 18 18 17 35 35 10 12 13 12 13 13 9 25 26 25 26 26 11 27 28 27 28 28 14 29 30 29 30 30 15 16 31 16 31 31 5 7 7 6 7 7 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 5 6 6 5 19 19 20 21 21 22 42 42 23 43 43 24 44 44 24 45 45 23 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">122.8168 119.5235 117.0143 127.6054 116.2358 116.1573 108.7993 108.4445 107.8727 109.998 109.4778 112.1647 110.742 109.0146 110.4014 110.8378 109.6495 106.0948 112.8593 110.9856 111.3185 106.0921 108.1009 107.18 111.0593 110.9402 112.5166 109.1354 105.9969 106.969 109.8139 112.4631 108.7597 109.6961 108.2299 107.7642 123.82 121.8242 114.318 122.7873 123.4435 113.6526 112.8875 114.1031 108.9924 107.7682 106.3213 106.2876 112.0601 111.4854 110.4904 108.8049 106.2014 107.5607 111.2115 110.9624 110.6195 108.1174 108.0082 107.7902 123.9804 120.4188 115.6005 124.1433 118.4105 117.1052 119.67 119.6829 120.6471 119.6784 122.3132 117.972 119.6742 121.2156 119.1096 120.0025 120.0097 119.9858 120.0028 120.0065 119.9907 119.995 120.0039 120.0011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="123">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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">17 17 18 18 12 12 18 18 12 12 17 17 17 17 35 35 13 13 35 35 10 10 10 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 10 10 13 13 8 8 10 10 12 12 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 9 9 9 16 16 16 31 31 31 9 9 9 15 15 15 31 31 31 4 4 5 5 18 18 21 21 18 18 20 20 19 19 42 42 19 19 43 43 20 20 44 44 21 21 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">12 12 12 12 17 17 17 17 18 18 18 18 13 13 13 13 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">1 7 1 7 3 6 3 6 4 19 4 19 2 7 2 7 3 5 3 5 9 25 26 9 25 26 9 25 26 14 29 30 14 29 30 14 29 30 1 5 1 5 1 5 2 6 2 6 2 6 11 27 28 11 27 28 11 27 28 15 16 31 15 16 31 15 16 31 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 21 20 21 22 42 22 42 23 43 23 43 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">150.8005 -26.9947 -19.7104 162.4944 -179.6633 0.5087 -8.9295 171.2425 29.9968 -143.1742 -141.0564 45.7726 -175.2479 8.5564 5.2247 -170.9709 -170.1531 9.6815 9.3746 -170.7909 59.8262 -177.9765 -61.8075 -59.8012 62.3962 178.5652 178.5027 -59.2999 56.8691 178.9927 57.4288 -62.3674 -62.3515 176.0846 56.2884 61.3293 -60.2346 179.9692 106.1319 -76.024 -12.7418 165.1024 -134.8424 43.0018 -90.6782 85.4889 27.5639 -156.2689 149.9603 -33.8725 177.2871 -63.7735 55.5203 56.1615 175.101 -65.6052 -60.6382 58.3012 177.595 -57.3524 -179.8063 60.9121 -179.0966 58.4495 -60.8321 66.2124 -56.2414 -175.523 -61.2622 62.2251 -179.1602 61.3515 -175.1611 -56.5465 176.2391 -60.2735 58.3411 70.1604 -52.068 -171.6218 -165.7598 72.0118 -47.542 -48.4316 -170.66 69.7862 61.6844 -177.9249 -58.3386 -60.8359 59.5548 179.1411 -178.455 -58.0644 61.5219 -143.5821 36.4477 29.9938 -149.9764 -179.976 2.2619 -0.0061 -177.7683 179.9731 0.2731 0.0032 -179.6968 0.0008 -179.4874 177.8594 -1.6288 0.0051 -179.9515 179.7114 -0.2451 0.0074 -179.8988 179.4957 -0.4105 -0.0104 179.8959 179.9462 -0.1476</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">264</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 17766 NPrTT= 90670 LenC2= 15738 LenP2D= 49501.</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= 284 RedAO= T EigKep= 8.82D-04 NBF= 284</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 264</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="132">0.00164 0.00210 0.00257 0.00317 0.00367 0.00386 0.00468 0.00594 0.00616 0.01042 0.01306 0.01530 0.01726 0.01822 0.01909 0.02154 0.02157 0.02158 0.02160 0.02171 0.02187 0.02195 0.02212 0.02818 0.03425 0.03464 0.03581 0.03849 0.04127 0.04191 0.04433 0.04711 0.04820 0.04869 0.04907 0.04956 0.05239 0.05377 0.05477 0.05539 0.05564 0.05609 0.05799 0.05972 0.08362 0.08413 0.08618 0.08871 0.12266 0.12359 0.12570 0.14204 0.15369 0.15711 0.15956 0.15993 0.15999 0.16000 0.16000 0.16001 0.16002 0.16004 0.16006 0.16012 0.16017 0.16027 0.16094 0.16764 0.17015 0.17463 0.20383 0.21991 0.22005 0.22080 0.22386 0.23189 0.23404 0.23898 0.24439 0.24840 0.24872 0.25023 0.25346 0.25949 0.27618 0.28661 0.28916 0.29196 0.29373 0.29648 0.29892 0.30201 0.32135 0.33123 0.33810 0.33912 0.33964 0.34040 0.34104 0.34136 0.34198 0.34225 0.34248 0.34278 0.34334 0.34346 0.34385 0.34433 0.34516 0.34655 0.34790 0.35198 0.35260 0.35265 0.35332 0.35841 0.38406 0.42036 0.42351 0.42809 0.44515 0.44943 0.46428 0.46577 0.46770 0.46904 0.47802 0.48602 0.88015 0.89027 0.90250 0.91089</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.25381578D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00162721 0.00000083</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000062 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">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 R42 R43 R44 R45 R46 R47 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
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                     </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">0.000094 0.000016 0.006567 0.001627</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">-2.485799e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 18 19 19 20 20 21 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">12 13 17 18 12 17 18 13 17 35 8 10 12 13 9 25 26 11 27 28 14 29 30 15 16 31 32 33 34 36 37 38 39 40 41 19 20 21 22 42 23 43 24 44 24 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.2583 1.2575 1.2547 1.2446 1.419 1.4136 1.5136 1.407 1.4077 1.0258 1.5922 1.5561 1.536 1.5374 1.5437 1.1086 1.1076 1.5555 1.1066 1.1072 1.5429 1.1053 1.103 1.549 1.5475 1.1114 1.1048 1.1052 1.1045 1.1061 1.1078 1.1056 1.107 1.1057 1.1058 1.479 1.4198 1.423 1.4091 1.0943 1.4069 1.0948 1.4149 1.0951 1.417 1.0949 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">12 12 17 13 13 17 8 8 8 10 10 12 7 7 7 9 9 25 8 8 8 11 11 27 7 7 7 14 14 29 9 9 9 15 15 16 1 1 5 2 2 6 10 10 10 32 32 33 11 11 11 36 36 37 11 11 11 39 39 40 3 3 5 4 4 5 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">17 18 18 17 35 35 10 12 13 12 13 13 9 25 26 25 26 26 11 27 28 27 28 28 14 29 30 29 30 30 15 16 31 16 31 31 5 7 7 6 7 7 32 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 5 6 6 5 19 19 20 21 21 22 42 42 23 43 43 24 44 44 24 45 45 23 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">125.6294 117.105 116.4395 127.654 117.0938 115.2369 111.1735 107.6441 104.1506 109.8701 109.888 113.9823 115.6307 108.421 106.0465 109.9864 109.5232 106.8242 113.0154 109.1278 110.6717 108.282 109.0132 106.4957 113.9315 107.4459 107.825 109.8768 109.2704 108.3292 112.3798 109.7795 108.1972 110.1262 108.1625 108.0692 119.4786 122.8924 117.5363 120.172 123.1043 116.5683 111.643 111.4456 110.0121 108.8284 107.3928 107.3416 112.4533 110.2334 110.7013 108.2591 107.2456 107.7777 110.6058 111.2069 111.3535 107.8182 107.782 107.9228 122.826 122.3611 114.8109 118.3618 125.9128 115.7253 122.2887 117.9486 119.7598 120.0171 120.0692 119.9117 120.0412 118.6195 121.3392 120.0312 119.9228 120.0458 119.9904 119.9911 120.0185 120.1601 119.9178 119.9221</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="122">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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">17 17 18 18 12 12 18 18 12 12 17 17 17 17 35 35 13 13 35 35 10 10 10 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 10 10 13 13 8 8 10 10 12 12 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 9 9 9 16 16 16 31 31 31 9 9 9 15 15 15 31 31 31 4 4 5 5 18 18 21 21 18 18 20 20 19 19 42 42 19 19 43 43 20 20 44 44 21 21 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">12 12 12 12 17 17 17 17 18 18 18 18 13 13 13 13 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">1 7 1 7 3 6 3 6 4 19 4 19 2 7 2 7 3 5 3 5 9 25 26 9 25 26 9 25 26 14 29 30 14 29 30 14 29 30 1 5 1 5 1 5 2 6 2 6 2 6 11 27 28 11 27 28 11 27 28 15 16 31 15 16 31 15 16 31 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 21 20 21 22 42 22 42 23 43 23 43 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">171.4243 -11.9739 2.2443 178.846 179.4028 -1.0916 -11.3531 168.1524 94.3203 -85.6502 -75.8683 104.1612 -175.7868 8.6049 2.7186 -172.8897 -177.6174 2.8745 3.8536 -175.6545 56.5876 -179.4002 -64.9921 -63.7896 60.2226 174.6307 174.8743 -61.1135 53.2946 175.4593 53.4956 -63.0757 -65.4881 172.5482 55.9768 60.6928 -61.271 -177.8423 83.4965 -92.9802 -37.6995 145.8237 -161.5253 21.998 -78.7587 96.7086 40.4064 -144.1263 164.2225 -20.3102 175.6934 -63.7714 53.1055 52.5019 173.0371 -70.086 -64.6101 55.9251 172.802 -68.4889 168.5873 50.8653 170.495 47.5712 -70.1508 55.0189 -67.9049 174.3732 -61.5437 60.388 179.3274 59.069 -178.9993 -60.0599 177.7966 -60.2718 58.6676 61.0418 -59.8644 -179.018 -176.2296 62.8642 -56.2894 -58.3327 -179.239 61.6075 61.1094 -179.1186 -58.7131 -63.1345 56.6374 177.0429 178.9111 -61.317 59.0885 175.009 -4.3732 -5.023 175.5947 -179.3699 0.1248 0.0015 179.4962 179.5051 -0.4967 0.1067 -179.8951 -0.0902 179.7288 -179.5857 0.2333 -0.1256 179.9099 179.8763 -0.0882 0.0716 179.9971 -179.7471 0.1783 0.0367 -179.8887 -179.9988</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.3187"
                                 y3="-0.6248"
                                 z3="-2.1297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.0610"
                                 y3="-2.0026"
                                 z3="1.8367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.4876"
                                 y3="-1.8212"
                                 z3="1.3403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.3458"
                                 y3="-0.8692"
                                 z3="-2.4023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.1909"
                                 y3="-0.9420"
                                 z3="-0.3853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.7846"
                                 y3="-1.9313"
                                 z3="1.5318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.1860"
                                 y3="-0.5254"
                                 z3="0.1246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.0449" y3="0.8605" z3="0.7764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.1719"
                                 y3="1.9636"
                                 z3="-0.2678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.5648"
                                 y3="-0.6183"
                                 z3="-0.5481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.9716"
                                 y3="3.3719"
                                 z3="0.3223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.0821"
                                 y3="-0.6826"
                                 z3="-0.9216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.0871"
                                 y3="-1.5698"
                                 z3="1.2236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.7679"
                                 y3="-1.9749"
                                 z3="-1.1867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.6019"
                                 y3="3.4605"
                                 z3="1.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.0962"
                                 y3="4.4711"
                                 z3="-0.7337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.3801"
                                 y3="-1.5775"
                                 z3="0.8519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.3274"
                                 y3="-0.7435"
                                 z3="-1.1787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.5374"
                                 y3="-0.2077"
                                 z3="-0.5053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.3983"
                                 y3="0.6303"
                                 z3="0.5954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.7983"
                                 y3="-0.5493"
                                 z3="-0.9811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.5348"
                                 y3="1.1333"
                                 z3="1.2284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.9349"
                                 y3="-0.0463"
                                 z3="-0.3480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.8032"
                                 y3="0.7951"
                                 z3="0.7567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.0790"
                                 y3="0.9175"
                                 z3="1.2873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.8087"
                                 y3="0.9977"
                                 z3="1.5532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.1685"
                                 y3="1.9629"
                                 z3="-0.7193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.4487"
                                 y3="1.8287"
                                 z3="-1.0797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.3681"
                                 y3="-0.4384"
                                 z3="0.1775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.6896"
                                 y3="0.1147"
                                 z3="-1.3510">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.7430"
                                 y3="3.5490"
                                 z3="1.0826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.7317"
                                 y3="-2.7947"
                                 z3="-0.4642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.0585"
                                 y3="-2.2027"
                                 z3="-1.9850">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.7648"
                                 y3="-2.0093"
                                 z3="-1.6421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.6634"
                                 y3="-2.5174"
                                 z3="2.3532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.5589"
                                 y3="2.8680"
                                 z3="1.9183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.1993"
                                 y3="3.1316"
                                 z3="0.3299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.3848"
                                 y3="4.4941"
                                 z3="1.2927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.3309"
                                 y3="4.3636"
                                 z3="-1.5098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.9862"
                                 y3="5.4626"
                                 z3="-0.2820">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.0774"
                                 y3="4.4311"
                                 z3="-1.2180">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.4276"
                                 y3="0.9429"
                                 z3="0.9678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.9178"
                                 y3="-1.2073"
                                 z3="-1.8375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.4323"
                                 y3="1.7950"
                                 z3="2.0835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.9226"
                                 y3="-0.3103"
                                 z3="-0.7147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.6882"
                                 y3="1.1881"
                                 z3="1.2486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.20359999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O4/c1-4-18(11-10-12(2)3)15(22)19-17(24)20(16(18)23)14(21)13-8-6-5-7-9-13/h5-9,12,19H,4,10-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,10,24,22,23,20,21,9,8,11,19,18,13,12,17,7,6,5,4,2,1,3/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1/rA:46O1O1O1O1NNCCCCCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s1s5s7;s2s6s7;s10;s11;s11;s3s5s6;s4s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s6;s15;s15;s15;s16;s16;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </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="284">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2333</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.3092 -139.1787 -154.2926</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.8585 -3.5087 3.4437</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.6176 3.7481 -11.3657 3.8585 -3.5087 3.4437</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-133.6735 -40.5642 39.3235 -10.2144 24.3401 -29.4268 -22.8333 -1.9080 3.5138 -5.4196</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5414.1155 -3070.3454 -1362.9746 47.2266 -53.9936 6.4044 -4.6915 15.8772 -48.7745 -1584.2589 -1253.2661 -725.0546 134.5451 -5.7071 -1.2470</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.526333"
                                 y3="-0.323165"
                                 z3="-1.735312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.601531"
                                 y3="-1.67437"
                                 z3="1.728152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.909476"
                                 y3="-2.747103"
                                 z3="1.971217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.7375"
                                 y3="-2.728069"
                                 z3="-1.136719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.19447"
                                 y3="-1.461689"
                                 z3="0.145791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.345104"
                                 y3="-2.164825"
                                 z3="1.814654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.157653"
                                 y3="-0.538186"
                                 z3="0.090783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.105317"
                                 y3="0.889891"
                                 z3="0.79278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.9424"
                                 y3="2.095481"
                                 z3="-0.157445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.299526"
                                 y3="-0.60433"
                                 z3="-0.964264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.791553"
                                 y3="3.44785"
                                 z3="0.596222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.801676"
                                 y3="-0.771235"
                                 z3="-0.592162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.452814"
                                 y3="-1.512618"
                                 z3="1.242665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.479335"
                                 y3="-1.996117"
                                 z3="-1.605498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.450317"
                                 y3="3.548444"
                                 z3="1.364497">
                              <property dictRef="g:atomicType">
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                                 y3="-2.162515"
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                                 x3="-2.496094"
                                 y3="-0.546081"
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                                 id="a20"
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.735174"
                                 y3="-0.643222"
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                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.179724"
                                 y3="1.624116"
                                 z3="0.520023">
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                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.685377"
                                 y3="0.388623"
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                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.409695"
                                 y3="1.524199"
                                 z3="-0.172162">
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                           <atom elementType="H"
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                                 x3="1.286484"
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                                 id="a27"
                                 x3="2.830135"
                                 y3="2.161583"
                                 z3="-0.814865">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a28"
                                 x3="1.068562"
                                 y3="1.953715"
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                                 id="a40"
                                 x3="1.833807"
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                                 id="a41"
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                                 id="a42"
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                                 z3="0.954187">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.925947"
                                 y3="-1.531183"
                                 z3="-1.693087">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.970312"
                                 y3="2.500667"
                                 z3="1.142206">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.637943"
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                                 z3="-1.508268">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.151243"
                                 y3="2.326273"
                                 z3="-0.087267">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.20359999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O4/c1-4-18(11-10-12(2)3)15(22)19-17(24)20(16(18)23)14(21)13-8-6-5-7-9-13/h5-9,12,19H,4,10-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,10,24,22,23,20,21,9,8,11,19,18,13,12,17,7,6,5,4,2,1,3/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1/rA:46O1O1O1O1NNCCCCCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s1s5s7;s2s6s7;s10;s11;s11;s3s5s6;s4s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s6;s15;s15;s15;s16;s16;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 2.588205 3.957593 6.166993 5.631755 4.102516 4.582174 2.165386 2.826661 2.770406 1.103039 4.260030 2.707049 3.473780 2.172699 5.316304 4.826441 4.928743 5.096727 5.774633 5.742098 6.885980 6.818763 7.802472 7.774112 3.820940 3.225136 2.247830 2.863654 1.790342 0.000000 5.351170 5.309783 7.228467 8.014639 5.851069 5.854483 4.277566 2.742389 2.175956 4.777319 1.111439 5.050002 5.045065 6.316568 2.169758 2.167277 6.259409 6.904635 6.763290 5.738125 7.976372 6.158164 8.279281 7.463067 2.969968 2.577052 2.554793 3.087594 4.525150 4.610567 0.000000 4.133077 2.804062 5.445229 5.490880 4.267385 3.638093 2.889682 4.326966 5.226146 2.204214 6.667677 3.562603 2.760577 1.104800 7.454923 7.617200 4.377195 5.404361 6.639296 6.963846 7.778200 8.310915 9.000878 9.237581 5.004895 4.406432 5.006216 5.421119 2.539479 3.103579 6.752599 0.000000 2.879778 4.049870 5.393409 4.433782 3.678969 4.134239 2.877893 4.366818 4.876396 2.202002 6.426898 2.806216 3.472432 1.105153 7.150449 7.182174 4.323430 4.451529 5.637910 6.155521 6.602136 7.454816 7.824578 8.200219 5.037639 4.833407 4.678383 4.712908 3.110018 2.533928 6.798353 1.797233 0.000000 4.157124 4.146742 6.809198 6.200084 5.161161 5.107127 3.544749 4.778175 5.181057 2.183324 6.653188 4.089189 4.062641 1.104506 7.680848 7.268495 5.664807 6.116633 7.209823 7.529189 8.236653 8.775037 9.385527 9.628085 5.683655 4.900588 4.641734 5.302182 2.521042 2.501659 6.824362 1.780460 1.780160 0.000000 5.102432 2.512672 2.520963 4.996148 3.290360 1.025777 3.432100 4.111732 5.600042 4.558683 6.516411 3.857668 2.084809 4.746443 6.496786 7.971703 2.065191 4.535604 5.489139 5.483141 6.774463 6.750192 7.832681 7.823384 3.787015 4.226523 6.137926 5.849316 4.794265 5.480332 6.490174 4.155371 4.916860 5.773374 0.000000 4.956548 5.519556 5.655348 6.725662 4.703359 5.039774 4.286946 2.901085 2.874462 5.449006 2.220704 4.490141 4.850861 6.818346 1.106118 3.519973 4.999755 5.498942 5.042368 3.781223 6.216074 4.043889 6.375506 5.431132 2.186375 3.330129 3.905120 3.153111 5.590353 5.431157 2.529683 7.142944 6.999990 7.623214 5.640548 0.000000 4.571938 6.595353 6.361786 6.579091 4.950747 5.999345 4.779359 3.590893 2.832043 5.730763 2.193953 4.572118 5.760913 7.067229 1.107808 2.808586 5.678129 5.377203 4.639239 3.403910 5.565283 3.331876 5.517872 4.527774 3.201391 4.302846 3.782023 2.574150 6.071760 5.381423 3.095596 7.626029 7.069435 7.781519 6.776845 1.794041 0.000000 6.047142 6.995617 7.383996 8.130276 6.256849 6.762101 5.660290 4.173586 3.538986 6.556633 2.198258 5.859355 6.420260 8.021575 1.105589 2.761334 6.717284 6.904048 6.247227 4.929201 7.229356 4.776464 7.122336 5.999184 3.772184 4.472972 4.347558 3.792680 6.611136 6.307938 2.524484 8.482599 8.230992 8.685930 7.386848 1.780712 1.788148 0.000000 4.962398 7.316568 8.219528 7.840095 6.313707 7.370569 5.362375 4.285108 2.796357 5.616683 2.196850 5.382705 6.677593 6.989208 2.815724 1.107015 7.276686 6.807800 6.317204 5.435249 7.128644 5.484130 7.161993 6.396601 4.579486 4.789015 2.972348 2.640451 5.821075 4.880839 3.096184 7.791208 7.103739 7.360129 8.250134 3.849135 2.632265 3.139464 0.000000 6.337459 7.655772 8.978183 9.144062 7.344212 7.961473 6.143563 4.763814 3.513256 6.462043 2.203516 6.489319 7.225532 7.956484 2.771597 1.105741 8.066395 8.028399 7.532112 6.448897 8.448285 6.409778 8.414315 7.459722 4.955985 4.926969 3.694609 3.837778 6.391605 5.904209 2.527435 8.626798 8.260282 8.325888 8.711378 3.787237 3.142543 2.533382 1.788092 0.000000 5.523113 6.848650 8.766458 8.672385 6.887671 7.461504 5.289213 4.164296 2.787632 5.219633 2.205424 5.774438 6.500644 6.656176 3.511942 1.105816 7.696489 7.682035 7.472851 6.637553 8.454992 6.918216 8.672683 7.962600 4.741846 4.274880 2.441403 3.217402 5.099620 4.545567 2.515093 7.408808 7.031284 6.863059 8.271987 4.388096 3.834022 3.776106 1.787740 1.788312 0.000000 3.386735 5.467195 3.584133 4.016427 2.523599 3.955956 3.741456 3.392762 3.691702 5.122911 4.154158 2.964319 4.330684 6.023131 3.381605 5.262122 3.138620 2.774809 2.184122 1.094321 3.451816 2.172813 3.926354 3.437345 2.637689 4.360165 4.713637 3.209892 5.771656 5.151797 4.847359 6.344814 5.763037 6.993555 4.716760 2.902090 2.936374 4.290062 5.049625 5.887110 6.032216 0.000000 4.613446 8.269722 4.899457 2.555657 4.160555 6.363154 6.417042 6.958252 7.067418 7.321045 7.919691 4.913245 7.021936 7.420380 7.369065 8.586075 5.021873 2.663060 2.171585 3.441728 1.094800 3.925636 2.186331 3.447113 6.591789 8.022632 7.749351 6.152042 8.344672 7.195280 8.809511 7.814960 6.551955 8.258565 7.068161 7.168251 6.546590 8.235311 7.938577 9.340060 9.204179 4.344336 0.000000 5.336727 7.807905 5.698543 5.835495 4.939474 6.390760 6.052780 5.336544 5.097843 7.306784 4.885756 5.285950 6.747359 8.328798 3.584404 5.551812 5.540705 4.708869 3.442655 2.173600 3.926206 1.095129 3.446568 2.180109 4.571127 6.214240 6.131092 4.524552 7.894177 7.107549 5.687045 8.761538 8.036339 9.216096 7.055042 3.473193 2.783159 3.969557 5.139122 5.807715 6.565010 2.501120 5.020751 0.000000 6.201246 9.989733 6.620709 4.960233 5.959810 8.120830 8.003375 8.098449 7.903230 9.000950 8.333615 6.594320 8.738619 9.405823 7.468816 8.771101 6.803110 4.658088 3.444331 3.926968 2.172130 3.445864 1.094925 2.181527 7.587126 9.176237 8.695045 6.938096 9.946987 8.717140 9.305890 9.896186 8.636410 10.226006 8.819203 7.423998 6.481982 8.075440 7.998710 9.292971 9.567661 5.021269 2.523631 4.350179 0.000000 6.478460 9.793465 6.925972 6.188809 6.242801 8.123410 7.852184 7.449519 7.097744 8.987383 7.065940 6.729541 8.621340 9.771129 5.914287 7.443069 6.993926 5.401360 3.923165 3.437705 3.436884 2.179155 2.181080 1.095638 6.795253 8.437427 8.016166 6.274176 9.753313 8.673848 7.990732 10.277016 9.234964 10.619802 8.805628 5.947262 4.939896 6.253727 6.753459 7.715342 8.404375 4.340688 4.354305 2.509677 2.511282 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2762914 0.2052613 0.1456052</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= 275 275 275 276 276 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 17766 NPrTT= 90670 LenC2= 15677 LenP2D= 49014.</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= 284 RedAO= T EigKep= 9.70D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 277 277 277 277 277 MxSgAt= 46 MxSgA2= 46.</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">-1107.37293808492</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.50167302513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128734940212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.79204384122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.290370816082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.14712110820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.644922733010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.99798466623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.850863558023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.05933985608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061355189856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.10754293521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048203079128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.10951339482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001970459609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.10971912601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000205731192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.10973147382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012347813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.10994300181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000211527989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.10994068733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002314481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.10994390091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003213576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.10994384056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000060345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.10994395122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.10994395712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.10994395765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.10994395769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.10994395767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-1108.10994396</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.104425296060e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.970494693956e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.564853119654e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=830770827.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      265722 IEndB=      265722 NGot=  2818572288 MDV=  1999375882</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1999375882 LenY=  1999294785</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  40470 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.04142753e-01 1.06451638e+00 1.26452576e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 8 8 8 7 7 6 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 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002085014 0.009661062 -0.021712967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025256837 -0.015206230 0.023761996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021836381 -0.016078182 0.009411532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008931212 -0.013471418 -0.036702257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006690430 -0.006104470 0.007499755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001405386 -0.005209937 0.003996962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015026771 0.000805811 -0.005525066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004402557 0.007617907 0.002390935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003447069 0.017243593 0.002909230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000828801 -0.008263513 -0.007653983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009441982 -0.001273924 0.002118998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028151868 -0.011614648 0.008692487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012034841 0.017654613 -0.020377945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014206726 -0.015836854 -0.006404258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001251340 0.007129435 0.006784418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004191315 -0.002331299 -0.002118911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013691223 0.002145080 0.015354711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047182246 0.021677728 -0.004342019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018250939 -0.008508245 0.002287610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002447081 0.016631885 0.012273571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011724241 -0.005765108 -0.010530862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004440968 0.008259640 0.006668212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008716567 -0.002863046 -0.005180856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010856390 0.003977799 0.006004240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007511687 0.002860521 0.003151832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005679020 -0.002266830 0.002978760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005581836 -0.003994155 -0.003727960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004715778 -0.001559680 -0.005805132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000516491 0.001349297 0.007086360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005390326 0.006467713 -0.000772772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006251244 0.000259372 0.006103980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000524316 -0.004503788 0.005933330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005126274 0.002323554 -0.004459418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005899800 -0.002079652 -0.003115490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004763825 -0.004677532 0.006092450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001780198 -0.004704282 0.006057018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005285649 -0.002292398 -0.005266397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002309463 0.006350628 0.001394113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005108345 -0.000544335 -0.005173099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000868393 0.005808646 0.002490059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006292639 0.000738801 -0.004807509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007070796 -0.000672938 0.000816608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003649221 -0.003430794 -0.004626570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000721117 0.003969441 0.004962390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005451746 -0.001813893 -0.002158993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005382720 0.002134623 0.003240909</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047182246</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010036527</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">-1108.14835574771</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14840864940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052901698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14863287863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000224229227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14862990436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002974272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14863382887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003924516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14863382680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14863391591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14863392920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14863392976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14863392980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14863392985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-1108.14863393</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.102770210658e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.873505418200e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.517424306536e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=830770827.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      265722 IEndB=      265722 NGot=  2818572288 MDV=  1999375882</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1999375882 LenY=  1999294785</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  40470 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="284">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                     <array dataType="xsd:string" dictRef="x:label" size="284">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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="284">-18.791119 -18.777122 -18.776074 -18.775023 -14.078575 -14.074378 -10.072909 -10.048974 -10.041859 -10.041624 -9.960835 -9.946869 -9.938776 -9.937782 -9.933792 -9.933360 -9.932145 -9.927707 -9.913401 -9.908176 -9.901593 -9.893308 -9.887821 -9.886375 -1.021210 -0.996641 -0.986274 -0.984175 -0.899338 -0.864891 -0.806185 -0.777023 -0.737440 -0.720718 -0.703355 -0.684035 -0.660809 -0.645044 -0.622351 -0.620898 -0.603434 -0.582453 -0.571388 -0.568977 -0.537584 -0.528390 -0.513607 -0.504571 -0.479876 -0.457485 -0.454833 -0.431804 -0.429333 -0.419711 -0.413591 -0.409345 -0.405183 -0.403304 -0.401901 -0.399750 -0.395388 -0.392958 -0.382580 -0.377220 -0.372393 -0.364085 -0.360998 -0.348942 -0.345737 -0.340610 -0.339525 -0.329425 -0.326665 -0.321739 -0.315324 -0.308035 -0.304943 -0.291479 -0.288792 -0.285677 -0.274756 -0.268968 -0.264742 -0.256644 -0.253355 -0.250834 -0.243512 -0.226387 -0.122748 -0.099039 -0.065318 -0.062234 -0.029251 -0.012159 0.036670 0.049528 0.068434 0.071264 0.079434 0.081120 0.089044 0.096492 0.102398 0.103384 0.111358 0.114660 0.118095 0.120225 0.125733 0.130712 0.138182 0.141222 0.142128 0.147028 0.149091 0.154166 0.158438 0.163456 0.168487 0.171590 0.176287 0.179188 0.185052 0.190616 0.193097 0.195572 0.199840 0.202442 0.207813 0.210699 0.221890 0.224471 0.229653 0.233012 0.239761 0.243979 0.253844 0.258622 0.270723 0.274568 0.276855 0.279717 0.282981 0.292060 0.295679 0.299950 0.306081 0.315319 0.321672 0.327017 0.331441 0.335979 0.341211 0.343875 0.346782 0.358106 0.365432 0.366787 0.370597 0.378873 0.379550 0.392385 0.395326 0.399359 0.403859 0.408804 0.414212 0.421017 0.424195 0.429203 0.434187 0.436937 0.443796 0.456083 0.467788 0.471321 0.477205 0.481451 0.490530 0.493403 0.501742 0.512802 0.529905 0.531974 0.532689 0.539876 0.570730 0.581468 0.587567 0.591993 0.599365 0.609661 0.618898 0.634604 0.649066 0.654283 0.672263 0.684934 0.704781 0.706553 0.719303 0.748524 0.761399 0.772520 0.779101 0.795281 0.811889 0.823793 0.829560 0.844229 0.853379 0.868375 0.879154 0.884282 0.894926 0.903275 0.917392 0.923502 0.935809 0.944945 0.948317 0.965987 0.978043 0.986432 0.990948 0.998513 1.021645 1.035747 1.042109 1.052799 1.074663 1.081374 1.093956 1.104630 1.107583 1.117804 1.132816 1.138268 1.143260 1.161002 1.166642 1.179041 1.194377 1.208910 1.252529 1.266336 1.284074 1.294619 1.305910 1.342882 1.361001 1.403945 1.411428 1.452800 1.476364 1.576350 1.671948 1.713536 1.738342 1.797298 22.274257 22.376156 22.411056 22.463242 22.485589 22.519516 22.538251 22.570284 22.576183 22.624912 22.632777 22.650066 22.653562 22.663567 22.672504 22.683401 22.686782 22.753645 31.453507 31.507392 41.514141 41.528464 41.547512 41.577445</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="284">29.116024 29.117052 29.116103 29.116694 22.042801 22.042862 15.958366 15.956289 15.955665 15.955646 15.956046 15.953515 15.953869 15.955943 15.954318 15.955255 15.955648 15.956822 15.960007 15.957457 15.957019 15.957013 15.956946 15.956828 2.276356 2.553408 2.587859 2.651335 2.355270 2.242723 1.516841 1.466825 1.364375 1.659115 1.622072 1.381674 1.638039 1.806838 1.395699 1.756992 1.694905 1.467459 1.365006 1.479944 1.522533 1.475047 1.286456 1.240174 1.553131 1.257738 1.481527 1.128915 1.360178 1.259078 1.426678 2.158593 1.589776 1.516121 1.545232 1.275474 1.703440 2.093349 1.496847 1.664028 1.353139 1.273618 1.519131 1.531107 1.036631 1.456293 1.362595 1.168332 1.383081 1.107910 1.322889 1.315275 1.125961 1.462963 1.168846 1.274863 2.217967 2.209493 2.313862 1.410379 1.230614 2.217631 2.368383 2.472906 1.863954 2.231149 2.017955 1.606213 1.793442 2.301988 1.345689 1.333911 1.320870 1.141277 1.997101 1.536870 1.427244 1.157760 1.354190 1.459527 1.428242 1.224035 1.501482 1.721423 1.382180 1.440053 1.609756 1.745646 1.321712 1.327107 1.545549 1.309688 1.271794 1.086761 1.122146 1.554057 1.185444 1.636260 1.436615 1.334991 1.327657 1.460549 1.328332 1.466502 1.413806 1.267786 1.310907 1.508168 1.283409 1.620840 1.568241 1.730653 1.397262 1.486131 1.782147 1.527840 1.661256 1.625148 1.938126 1.815606 1.500129 1.504310 1.739398 1.364117 1.478733 1.583581 1.685953 1.574032 1.739584 1.625836 1.709540 1.683260 1.722069 1.704779 1.516120 2.426135 1.859608 2.320785 1.982075 2.152044 2.036703 2.235234 2.462063 2.141431 2.305457 2.774290 2.379790 2.578743 2.306898 2.149032 2.253661 2.335608 2.080027 2.368865 2.200798 2.439515 2.154205 2.166032 2.095042 2.076569 2.262986 2.464992 2.126078 1.995803 1.910644 2.221550 2.898705 2.102703 2.148427 2.154578 2.163042 2.167417 2.500044 2.578841 2.625891 2.334411 2.532017 2.579254 2.675420 2.648894 2.591941 2.586961 2.840072 2.565399 2.489395 2.795244 2.679747 2.611295 2.737952 2.728487 2.871597 2.757700 2.833442 2.915185 2.893282 2.892237 2.922258 2.826033 3.036053 2.956372 2.929107 2.945310 2.961275 2.815815 2.696356 2.966130 2.754116 2.785104 2.810374 2.654923 2.736578 2.587505 2.646099 2.790824 2.693057 2.667256 2.911739 2.689588 2.684857 2.687288 2.906198 2.739175 3.004918 2.888436 2.928267 2.787605 2.844804 3.262926 3.089784 4.010766 3.056612 3.464199 5.163474 5.174823 5.179199 5.302070 57.407192 57.396840 57.406150 57.407256 57.399731 57.411869 57.405018 57.402584 57.410041 57.403594 57.397260 57.391561 57.389698 57.397282 57.390018 57.382011 57.389219 57.381789 80.074184 80.075197 105.842490 105.843424 105.841159 105.839694</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.102770210658D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13619.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 14:15:48 2017</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="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O O N N C 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 H H H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  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="284">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="284">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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="284">1.13253 0.85910 0.97527 0.87318 1.28381 1.05336 1.03548 0.39719 0.35559 0.22807 1.13253 0.85912 0.97612 0.86072 1.07960 1.13032 1.16270 0.24662 0.39041 0.36976 1.13254 0.85913 0.97796 0.85826 1.14814 1.05975 1.16518 0.31008 0.33960 0.36124 1.13257 0.85906 0.98408 0.86054 1.28031 1.07908 1.00174 0.38850 0.23898 0.30355 1.15926 0.83083 0.82170 0.77323 0.98106 1.09547 1.00152 0.17685 0.33413 0.15724 1.15918 0.83102 0.83109 0.72689 0.97229 1.10025 1.05158 0.03331 0.36440 0.29884 1.17433 0.81377 0.72124 0.59213 0.86923 0.86187 0.86821 -0.01717 0.01238 -0.03402 1.17433 0.81402 0.72197 0.68336 0.93662 0.81761 0.88555 0.25832 0.03260 0.14900 1.17428 0.81416 0.72126 0.64982 0.93262 0.84669 0.88321 0.21071 0.03621 0.12391 1.17427 0.81422 0.72254 0.66944 0.87616 0.89918 0.88829 0.14022 0.11671 0.12422 1.17436 0.81416 0.72318 0.55597 0.87603 0.85087 0.87259 0.07130 0.02286 0.06323 1.17457 0.81383 0.78779 0.31833 0.87792 0.75088 0.83839 0.09313 0.13173 0.04318 1.17456 0.81385 0.79003 0.28434 0.83740 0.79102 0.84106 0.03613 0.15965 0.15844 1.17422 0.81433 0.72072 0.71398 0.92777 0.86986 0.91665 0.22774 0.15104 0.20730 1.17426 0.81432 0.72441 0.70225 0.87685 0.91678 0.90713 0.15680 0.23050 0.21092 1.17427 0.81430 0.72482 0.69984 0.91850 0.88677 0.89458 0.23762 0.18070 0.18558 1.17445 0.81434 0.79485 0.13926 0.86140 0.80611 0.83604 0.08142 0.14190 0.16481 1.17464 0.81372 0.79722 0.32049 0.81716 0.87651 0.74436 0.11597 0.07366 0.14138 1.17434 0.81391 0.75721 0.42929 0.88901 0.87790 0.84811 -0.07795 -0.10462 0.04592 1.17440 0.81391 0.75689 0.56456 0.91669 0.87671 0.81088 0.13902 0.04447 0.18147 1.17441 0.81400 0.75724 0.56550 0.87936 0.91158 0.80941 0.06891 0.15115 0.19816 1.17440 0.81409 0.75491 0.53644 0.88570 0.90028 0.82348 0.00620 0.16305 0.19302 1.17441 0.81414 0.75589 0.53652 0.91288 0.87666 0.81776 0.15200 0.00874 0.17226 1.17446 0.81411 0.76091 0.53941 0.89845 0.89308 0.79656 0.09992 0.11404 0.13180 0.51540 0.27558 0.51020 0.23520 0.51531 0.27255 0.51121 0.25123 0.51080 0.26033 0.51200 0.24644 0.51628 0.28846 0.51069 0.25658 0.51010 0.25394 0.51012 0.26780 0.47996 0.15554 0.51354 0.28047 0.51041 0.27766 0.51059 0.27042 0.50976 0.27818 0.51114 0.27423 0.51138 0.27185 0.51541 0.24891 0.51006 0.21708 0.51452 0.24834 0.51454 0.24608 0.51467 0.24693</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="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O O N N C 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.193565 -0.207903 -0.211880 -0.128411 -0.331296 -0.368854 0.138030 -0.473374 -0.392876 -0.425247 -0.024546 0.170245 0.113529 -0.723598 -0.714223 -0.716977 0.185412 0.124882 0.346872 -0.279002 -0.329724 -0.251573 -0.221256 -0.222732 0.209023 0.254595 0.212133 0.237554 0.228862 0.241564 0.195261 0.232733 0.235955 0.222079 0.364501 0.205992 0.211927 0.218991 0.212058 0.214626 0.216769 0.235677 0.272857 0.237135 0.239382 0.238393</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">-4.08406311e-01 1.97364015e+00 3.21833539e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0381 5.0165 0.8180</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1877</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.4168 -146.4648 -148.7524</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.3883 0.7247 4.1180</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.7945 -3.2534 -5.5411 -7.3883 0.7247 4.1180</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-176.7625 46.9765 -27.3239 0.9057 54.8900 -78.6352 -13.1626 4.3085 -2.4558 -4.2840</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5212.9039 -3985.3348 -1231.6740 17.7944 -186.6784 -90.9712 9.4606 -168.7825 -16.7315 -1563.0294 -1152.0337 -868.7857 82.3083 -52.3128 -11.6974</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">-1108.1486339</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.374E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.717E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.5385115,-2.4188507,-4.1196608,-5.49299,0.5388072,3.0616048</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H22N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4084063 1.9736402 0.3218335</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.52633274"
                        y3="-0.32316454"
                        z3="-1.7353118">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000010005 0.000047574 -0.000087554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000010105 -0.000026734 -0.000030480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000040395 0.000025713 -0.000026063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000016657 0.000062106 0.000028588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000047659 -0.000028660 -0.000023312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000018276 -0.000019816 -0.000039289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006270 0.000070016 0.000018514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006857 -0.000088080 -0.000045399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008801 0.000001292 0.000006277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014119 -0.000005917 0.000001518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000029775 0.000030181 -0.000003734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000043399 -0.000064465 0.000093989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014336 0.000070215 0.000116476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000012678 -0.000011729 -0.000014604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000019766 0.000000540 0.000023799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013903 -0.000011918 0.000011228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000048912 -0.000005020 0.000054700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000023848 -0.000097339 -0.000047768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000023250 0.000024918 -0.000016980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000370 0.000007020 0.000009893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000240 -0.000017783 0.000001177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005184 0.000009727 0.000014343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000012333 0.000020326 0.000001023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009535 -0.000001479 -0.000011946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002441 0.000006351 -0.000006956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005864 -0.000001760 0.000004436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000755 -0.000017264 -0.000004008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001446 0.000001579 0.000004450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006665 0.000003141 -0.000008712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002807 0.000015716 -0.000002601</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000005766 0.000014173 -0.000001525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000018846 -0.000005959 -0.000005611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000008362 -0.000001765 -0.000009731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000001123 0.000005498 -0.000002521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000003364 -0.000001884 -0.000005053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000022 -0.000001141 -0.000001506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000001884 0.000001375 0.000010164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000001055 0.000003968 0.000002046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000001227 0.000008325 -0.000000772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000002533 -0.000000175 0.000000677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000001986 0.000004976 0.000000616</array>
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                  </atom>
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                        id="a2"
                        x3="3.60153139"
                        y3="-1.67436972"
                        z3="1.72815195"/>
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                        x3="-0.90947573"
                        y3="-2.7471028"
                        z3="1.97121732"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.73750003"
                        y3="-2.7280691"
                        z3="-1.1367187"/>
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                        y3="-1.4616886"
                        z3="0.14579086"/>
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                        x3="1.34510401"
                        y3="-2.16482497"
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                        y3="-0.53818639"
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                        y3="0.88989109"
                        z3="0.79278042"/>
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                        id="a9"
                        x3="1.9424002"
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                        z3="-0.15744473"/>
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                        id="a10"
                        x3="3.29952605"
                        y3="-0.6043301"
                        z3="-0.96426401"/>
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                        id="a11"
                        x3="1.79155276"
                        y3="3.44785047"
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                        y3="-0.77123468"
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                        y3="-1.51261823"
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                        y3="-2.16251494"
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                        id="a38"
                        x3="0.36448001"
                        y3="4.52552484"
                        z3="1.87466659"/>
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                        x3="1.12559874"
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                        z3="-1.17080752"/>
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                        id="a40"
                        x3="1.83380747"
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                        z3="0.11073222"/>
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                        id="a41"
                        x3="2.89625581"
                        y3="4.59955999"
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                        id="a42"
                        x3="-1.27646659"
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                        z3="0.95418652"/>
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                        id="a43"
                        x3="-3.925947"
                        y3="-1.53118316"
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                        id="a44"
                        x3="-2.97031178"
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                        id="a45"
                        x3="-5.63794337"
                        y3="0.31370777"
                        z3="-1.50826771"/>
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                        id="a46"
                        x3="-5.15124323"
                        y3="2.32627259"
                        z3="-0.08726701"/>
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               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.20359999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22N2O4/c1-4-18(11-10-12(2)3)15(22)19-17(24)20(16(18)23)14(21)13-8-6-5-7-9-13/h5-9,12,19H,4,10-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,10,24,22,23,20,21,9,8,11,19,18,13,12,17,7,6,5,4,2,1,3/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1/rA:46O1O1O1O1NNCCCCCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s1s5s7;s2s6s7;s10;s11;s11;s3s5s6;s4s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s6;s15;s15;s15;s16;s16;s16;s20;s21;s22;s23;s24;/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-KIMIK2158</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000160884</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H22N2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="0.52633"
                        y3="-0.32317"
                        z3="-1.73531"/>
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                        x3="3.60153"
                        y3="-1.67437"
                        z3="1.72815"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.90948"
                        y3="-2.7471"
                        z3="1.97122"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.7375"
                        y3="-2.72807"
                        z3="-1.13672"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.19447"
                        y3="-1.46169"
                        z3="0.14579"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.3451"
                        y3="-2.16482"
                        z3="1.81465"/>
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                        x3="2.15765"
                        y3="-0.53819"
                        z3="0.09078"/>
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                        x3="2.10532"
                        y3="0.88989"
                        z3="0.79278"/>
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                        id="a9"
                        x3="1.9424"
                        y3="2.09548"
                        z3="-0.15745"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.29953"
                        y3="-0.60433"
                        z3="-0.96426"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.79155"
                        y3="3.44785"
                        z3="0.59622"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.80168"
                        y3="-0.77124"
                        z3="-0.59216"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.45281"
                        y3="-1.51262"
                        z3="1.24267"/>
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                        id="a14"
                        x3="3.47934"
                        y3="-1.99612"
                        z3="-1.6055"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.45032"
                        y3="3.54844"
                        z3="1.3645"/>
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                        id="a16"
                        x3="1.9219"
                        y3="4.62189"
                        z3="-0.40352"/>
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                        id="a17"
                        x3="0.01442"
                        y3="-2.16251"
                        z3="1.35554"/>
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                        id="a18"
                        x3="-1.53566"
                        y3="-1.66239"
                        z3="-0.52638"/>
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                        id="a19"
                        x3="-2.49609"
                        y3="-0.54608"
                        z3="-0.38891"/>
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                        id="a20"
                        x3="-2.22431"
                        y3="0.59392"
                        z3="0.41259"/>
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                        x3="-3.73517"
                        y3="-0.64322"
                        z3="-1.08176"/>
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                        id="a22"
                        x3="-3.17972"
                        y3="1.62412"
                        z3="0.52002"/>
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                        id="a23"
                        x3="-4.68538"
                        y3="0.38862"
                        z3="-0.9736"/>
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                        id="a24"
                        x3="-4.4097"
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                        z3="-0.17216"/>
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                        y3="0.88309"
                        z3="1.54011"/>
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                        x3="3.05336"
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                        z3="1.35688"/>
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                        x3="2.83014"
                        y3="2.16158"
                        z3="-0.81487"/>
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                        y3="1.95372"
                        z3="-0.82246"/>
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                        z3="-1.7527"/>
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                        id="a31"
                        x3="2.61976"
                        y3="3.52888"
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                        id="a32"
                        x3="3.74596"
                        y3="-2.7600"
                        z3="-0.85319"/>
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                        x3="2.56354"
                        y3="-2.31936"
                        z3="-2.13294"/>
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                        id="a34"
                        x3="4.29493"
                        y3="-1.96689"
                        z3="-2.34973"/>
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                        id="a35"
                        x3="1.51725"
                        y3="-2.7291"
                        z3="2.65381"/>
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                        id="a36"
                        x3="0.34663"
                        y3="2.76447"
                        z3="2.13788"/>
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                        id="a37"
                        x3="-0.40139"
                        y3="3.45773"
                        z3="0.66193"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.36448"
                        y3="4.52553"
                        z3="1.87467"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.1256"
                        y3="4.57047"
                        z3="-1.17081"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.83381"
                        y3="5.5968"
                        z3="0.11073"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.89626"
                        y3="4.59956"
                        z3="-0.92598"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.27647"
                        y3="0.67006"
                        z3="0.95419"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.92595"
                        y3="-1.53118"
                        z3="-1.69309"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.97031"
                        y3="2.50067"
                        z3="1.14221"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.63794"
                        y3="0.31371"
                        z3="-1.50827"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.15124"
                        y3="2.32627"
                        z3="-0.08727"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
               </bondArray>
               <formula concise="C 18 H 22 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.20359999999977</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/C18H22N2O4/c1-4-18(11-10-12(2)3)15(22)19-17(24)20(16(18)23)14(21)13-8-6-5-7-9-13/h5-9,12,19H,4,10-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,10,24,22,23,20,21,9,8,11,19,18,13,12,17,7,6,5,4,2,1,3/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1/rA:46O1O1O1O1NNCCCCCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s1s5s7;s2s6s7;s10;s11;s11;s3s5s6;s4s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s6;s15;s15;s15;s16;s16;s16;s20;s21;s22;s23;s24;/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-7743.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=000160884-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000160884</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 16 16 14 14 12 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 0 2 2 0 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 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">0.000233 0.000069 0.084731 0.025291</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">-1.799000e-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">2145.1623028872</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">664</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.526333"
                                 y3="-0.323165"
                                 z3="-1.735312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.601531"
                                 y3="-1.67437"
                                 z3="1.728152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.909476"
                                 y3="-2.747103"
                                 z3="1.971217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.7375"
                                 y3="-2.728069"
                                 z3="-1.136719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.19447"
                                 y3="-1.461689"
                                 z3="0.145791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.345104"
                                 y3="-2.164825"
                                 z3="1.814654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.157653"
                                 y3="-0.538186"
                                 z3="0.090783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.105317"
                                 y3="0.889891"
                                 z3="0.79278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.9424"
                                 y3="2.095481"
                                 z3="-0.157445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.299526"
                                 y3="-0.60433"
                                 z3="-0.964264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.791553"
                                 y3="3.44785"
                                 z3="0.596222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.801676"
                                 y3="-0.771235"
                                 z3="-0.592162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.452814"
                                 y3="-1.512618"
                                 z3="1.242665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.479335"
                                 y3="-1.996117"
                                 z3="-1.605498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.450317"
                                 y3="3.548444"
                                 z3="1.364497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.921903"
                                 y3="4.621892"
                                 z3="-0.403515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.014422"
                                 y3="-2.162515"
                                 z3="1.355539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.535664"
                                 y3="-1.662394"
                                 z3="-0.526375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.496094"
                                 y3="-0.546081"
                                 z3="-0.388911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.224312"
                                 y3="0.593922"
                                 z3="0.412587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.735174"
                                 y3="-0.643222"
                                 z3="-1.081763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.179724"
                                 y3="1.624116"
                                 z3="0.520023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.685377"
                                 y3="0.388623"
                                 z3="-0.973604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.409695"
                                 y3="1.524199"
                                 z3="-0.172162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.286484"
                                 y3="0.883088"
                                 z3="1.540107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.053356"
                                 y3="0.988674"
                                 z3="1.356876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.830135"
                                 y3="2.161583"
                                 z3="-0.814865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.068562"
                                 y3="1.953715"
                                 z3="-0.822459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.234654"
                                 y3="-0.29919"
                                 z3="-0.46007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.073901"
                                 y3="0.133337"
                                 z3="-1.752702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.619758"
                                 y3="3.528875"
                                 z3="1.332976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.745961"
                                 y3="-2.760001"
                                 z3="-0.853186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.563538"
                                 y3="-2.319364"
                                 z3="-2.132936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.294933"
                                 y3="-1.966887"
                                 z3="-2.349727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.517251"
                                 y3="-2.7291"
                                 z3="2.653807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.346632"
                                 y3="2.764465"
                                 z3="2.137881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.401393"
                                 y3="3.45773"
                                 z3="0.661931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.36448"
                                 y3="4.525525"
                                 z3="1.874667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.125599"
                                 y3="4.570465"
                                 z3="-1.170808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.833807"
                                 y3="5.596803"
                                 z3="0.110732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.896256"
                                 y3="4.59956"
                                 z3="-0.925978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.276467"
                                 y3="0.670056"
                                 z3="0.954187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.925947"
                                 y3="-1.531183"
                                 z3="-1.693087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.970312"
                                 y3="2.500667"
                                 z3="1.142206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.637943"
                                 y3="0.313708"
                                 z3="-1.508268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.151243"
                                 y3="2.326273"
                                 z3="-0.087267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.20359999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O4/c1-4-18(11-10-12(2)3)15(22)19-17(24)20(16(18)23)14(21)13-8-6-5-7-9-13/h5-9,12,19H,4,10-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,10,24,22,23,20,21,9,8,11,19,18,13,12,17,7,6,5,4,2,1,3/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1/rA:46O1O1O1O1NNCCCCCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s1s5s7;s2s6s7;s10;s11;s11;s3s5s6;s4s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s6;s15;s15;s15;s16;s16;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 4.824747 0.000000 4.655683 4.643169 0.000000 3.356608 6.150042 3.216404 0.000000 2.313945 4.118097 2.344292 2.372655 0.000000 4.082200 2.310734 2.333815 4.304683 2.376929 0.000000 2.458061 2.461031 4.221685 4.634066 2.527522 2.505578 0.000000 3.218065 3.112718 4.868821 5.619595 3.352245 3.309598 1.592150 0.000000 3.216327 4.529897 6.009577 6.145509 4.160724 4.732456 2.654082 1.543670 0.000000 2.892087 2.912953 5.560955 5.469153 3.765009 3.738622 1.556076 2.597313 3.127575 0.000000 4.610573 5.549272 6.896638 7.321153 5.315143 5.760730 4.034598 2.584615 1.555529 4.596658 0.000000 1.258321 3.746825 3.661012 3.251639 1.419017 2.833756 1.536034 2.525249 3.115813 2.530923 4.493639 0.000000 3.740919 1.257542 3.655097 4.969660 2.865980 1.406971 1.537358 2.468846 3.903743 2.532280 5.045929 2.577304 0.000000 3.396445 3.351369 5.711264 5.288750 4.104811 4.034953 2.598033 3.996086 4.604368 1.542914 6.110070 3.114008 3.065868 0.000000 4.960237 6.110661 6.469239 7.101918 5.196386 5.800408 4.608458 3.183361 2.579481 5.548572 1.548961 4.755165 5.444188 6.981259 0.000000 5.308002 6.856243 8.243673 8.243224 6.464575 7.163274 5.189057 3.923340 2.538449 5.433754 1.547527 5.511471 6.373695 6.904231 2.538449 0.000000 3.632991 3.639296 1.254747 3.098456 1.413606 1.407660 2.971783 3.742422 4.912917 4.312926 5.933882 2.519716 2.526037 4.560817 5.727577 7.263672 0.000000 2.739871 5.610152 2.794042 1.244556 1.513569 3.745888 3.909644 4.638003 5.133679 4.968934 6.200419 2.502329 4.365764 5.140632 5.888323 7.173710 2.488873 0.000000 3.316256 6.552558 3.596117 2.428117 2.534111 4.714958 4.678411 4.963002 5.170266 5.824400 5.941876 3.311690 5.299804 6.268049 5.340497 6.799033 3.458129 1.479012 0.000000 3.608402 6.388764 3.914150 3.697696 2.901202 4.724109 4.537273 4.356355 4.465546 5.817587 4.930091 3.468397 5.196349 6.581228 4.097435 5.837950 3.674103 2.539064 1.419814 0.000000 4.323194 7.923770 4.661713 2.887959 3.835800 6.042659 6.009268 6.322633 6.371005 7.035789 7.077939 4.564987 6.667084 7.358924 6.408790 7.757833 4.723152 2.486968 1.422955 2.458925 0.000000 4.755344 7.637081 5.134934 4.875071 4.309754 6.042037 5.774720 5.342765 5.188189 7.010689 5.295791 4.777678 6.487434 7.871912 4.194445 5.988838 5.023866 3.820868 2.450156 1.409132 2.831089 0.000000 5.314956 8.957023 5.723825 4.293059 4.984470 7.117667 6.987056 7.034551 6.892525 8.046410 7.333065 5.621256 7.712350 8.529291 6.467344 7.867764 5.832780 3.785152 2.451224 2.832051 1.406872 2.454456 0.000000 5.497323 8.832994 5.923650 5.113979 5.175398 7.118571 6.888587 6.616558 6.377750 8.036800 6.538067 5.709974 7.636624 8.756933 5.484397 7.052543 5.958065 4.305798 2.827527 2.446067 2.445417 1.414897 1.416984 0.000000 3.572289 3.454764 4.264550 5.417595 3.104081 3.060815 2.208958 1.108617 2.186734 3.540710 2.779212 2.741969 2.681083 4.795128 2.798953 4.261464 3.305738 4.326008 4.480126 3.698730 5.866931 4.640766 6.498181 5.982420 0.000000 4.203379 2.744111 5.480646 6.556256 4.244924 3.615555 2.176368 1.107583 2.180003 2.825943 2.866756 3.459204 2.574909 4.226830 3.650793 4.192784 4.377798 5.624402 6.016614 5.375992 7.395552 6.321028 8.104270 7.636876 1.779483 0.000000 3.511225 4.666532 6.770683 6.698924 4.816554 5.276125 2.925950 2.174186 1.106636 2.809435 2.173546 3.572907 4.227949 4.281709 3.512341 2.654659 5.597921 5.810871 5.990125 5.432461 7.144330 6.179741 7.723439 7.296195 3.092459 2.478306 0.000000 2.512269 5.107304 5.815062 5.467343 3.767989 4.898287 2.868746 2.194443 1.107219 3.397190 2.183532 2.747657 4.265719 4.693202 2.776358 2.832468 4.774750 4.466084 4.375353 3.770596 5.466919 4.467530 5.964912 5.533414 2.602970 3.101647 1.773811 0.000000 3.921538 2.660880 6.193990 6.482587 4.619049 4.123647 2.162057 2.741828 3.328732 1.105344 4.596173 3.467797 2.747120 2.182218 5.696889 5.437744 4.957698 5.929527 6.735650 6.578558 8.001439 7.722220 8.961236 8.839254 3.753691 2.520982 2.855513 3.902697 0.000000 2.588204 3.957593 6.166993 5.631755 4.102515 4.582174 2.165385 2.826660 2.770406 1.103038 4.260030 2.707048 3.473779 2.172699 5.316303 4.826441 4.928743 5.096726 5.774632 5.742097 6.885979 6.818763 7.802471 7.774112 3.820939 3.225135 2.247830 2.863654 1.790342 0.000000 5.351171 5.309784 7.228468 8.014639 5.851070 5.854483 4.277566 2.742389 2.175957 4.777319 1.111438 5.050002 5.045065 6.316569 2.169758 2.167277 6.259409 6.904636 6.763291 5.738125 7.976373 6.158165 8.279281 7.463067 2.969968 2.577052 2.554793 3.087594 4.525150 4.610568 0.000000 4.133076 2.804061 5.445228 5.490879 4.267384 3.638093 2.889682 4.326965 5.226145 2.204214 6.667676 3.562603 2.760577 1.104799 7.454922 7.617200 4.377195 5.404360 6.639295 6.963845 7.778199 8.310914 9.000877 9.237580 5.004895 4.406432 5.006216 5.421119 2.539479 3.103578 6.752599 0.000000 2.879778 4.049870 5.393409 4.433781 3.678969 4.134239 2.877892 4.366818 4.876396 2.202002 6.426898 2.806216 3.472432 1.105153 7.150448 7.182174 4.323431 4.451528 5.637910 6.155520 6.602135 7.454816 7.824577 8.200219 5.037639 4.833407 4.678383 4.712909 3.110018 2.533928 6.798353 1.797233 0.000000 4.157123 4.146742 6.809197 6.200083 5.161160 5.107126 3.544748 4.778174 5.181056 2.183324 6.653187 4.089189 4.062640 1.104505 7.680847 7.268495 5.664807 6.116632 7.209822 7.529188 8.236652 8.775036 9.385527 9.628085 5.683655 4.900588 4.641734 5.302182 2.521042 2.501659 6.824362 1.780459 1.780159 0.000000 5.102432 2.512671 2.520964 4.996148 3.290359 1.025777 3.432100 4.111732 5.600042 4.558683 6.516411 3.857667 2.084809 4.746443 6.496786 7.971703 2.065191 4.535605 5.489139 5.483141 6.774462 6.750192 7.832682 7.823384 3.787015 4.226522 6.137926 5.849316 4.794264 5.480331 6.490175 4.155370 4.916860 5.773373 0.000000 4.956549 5.519556 5.655348 6.725663 4.703360 5.039774 4.286947 2.901086 2.874463 5.449006 2.220704 4.490142 4.850861 6.818347 1.106118 3.519973 4.999755 5.498943 5.042369 3.781223 6.216074 4.043890 6.375506 5.431133 2.186375 3.330129 3.905120 3.153111 5.590353 5.431157 2.529683 7.142944 6.999991 7.623214 5.640548 0.000000 4.571938 6.595353 6.361787 6.579091 4.950748 5.999346 4.779359 3.590893 2.832043 5.730763 2.193952 4.572119 5.760912 7.067229 1.107808 2.808586 5.678129 5.377203 4.639240 3.403910 5.565283 3.331877 5.517872 4.527774 3.201391 4.302845 3.782023 2.574149 6.071760 5.381423 3.095596 7.626028 7.069435 7.781519 6.776845 1.794042 0.000000 6.047143 6.995617 7.383996 8.130276 6.256850 6.762101 5.660290 4.173587 3.538986 6.556633 2.198259 5.859356 6.420260 8.021576 1.105590 2.761334 6.717285 6.904049 6.247228 4.929201 7.229356 4.776465 7.122335 5.999184 3.772184 4.472972 4.347558 3.792681 6.611136 6.307938 2.524484 8.482599 8.230993 8.685930 7.386848 1.780711 1.788149 0.000000 4.962399 7.316568 8.219529 7.840095 6.313707 7.370570 5.362375 4.285108 2.796357 5.616683 2.196851 5.382705 6.677593 6.989208 2.815724 1.107016 7.276686 6.807800 6.317204 5.435250 7.128645 5.484131 7.161992 6.396601 4.579486 4.789015 2.972348 2.640451 5.821075 4.880839 3.096184 7.791207 7.103739 7.360129 8.250135 3.849136 2.632264 3.139465 0.000000 6.337459 7.655772 8.978183 9.144062 7.344212 7.961473 6.143563 4.763814 3.513256 6.462043 2.203516 6.489319 7.225532 7.956484 2.771596 1.105741 8.066395 8.028398 7.532112 6.448896 8.448284 6.409778 8.414314 7.459722 4.955985 4.926969 3.694609 3.837777 6.391605 5.904209 2.527435 8.626798 8.260282 8.325888 8.711378 3.787237 3.142542 2.533382 1.788092 0.000000 5.523113 6.848651 8.766458 8.672385 6.887671 7.461504 5.289213 4.164296 2.787633 5.219633 2.205425 5.774438 6.500644 6.656176 3.511942 1.105816 7.696489 7.682035 7.472851 6.637553 8.454992 6.918216 8.672682 7.962600 4.741846 4.274880 2.441403 3.217402 5.099621 4.545567 2.515093 7.408808 7.031284 6.863059 8.271987 4.388096 3.834021 3.776107 1.787740 1.788312 0.000000 3.386736 5.467195 3.584133 4.016428 2.523600 3.955956 3.741456 3.392763 3.691702 5.122912 4.154158 2.964320 4.330684 6.023132 3.381605 5.262122 3.138620 2.774810 2.184123 1.094320 3.451816 2.172813 3.926353 3.437345 2.637689 4.360165 4.713637 3.209893 5.771656 5.151797 4.847360 6.344815 5.763037 6.993555 4.716761 2.902091 2.936374 4.290062 5.049625 5.887109 6.032217 0.000000 4.613446 8.269722 4.899457 2.555657 4.160556 6.363154 6.417042 6.958253 7.067417 7.321045 7.919691 4.913245 7.021935 7.420380 7.369065 8.586075 5.021873 2.663060 2.171585 3.441729 1.094800 3.925636 2.186331 3.447112 6.591789 8.022632 7.749351 6.152043 8.344672 7.195280 8.809512 7.814960 6.551955 8.258564 7.068161 7.168252 6.546590 8.235311 7.938577 9.340060 9.204179 4.344336 0.000000 5.336728 7.807905 5.698543 5.835495 4.939474 6.390760 6.052780 5.336545 5.097843 7.306784 4.885756 5.285950 6.747358 8.328799 3.584404 5.551812 5.540705 4.708870 3.442655 2.173600 3.926206 1.095129 3.446568 2.180109 4.571127 6.214240 6.131092 4.524552 7.894177 7.107549 5.687046 8.761538 8.036339 9.216096 7.055042 3.473194 2.783160 3.969557 5.139123 5.807715 6.565010 2.501119 5.020751 0.000000 6.201246 9.989732 6.620708 4.960233 5.959811 8.120830 8.003375 8.098449 7.903230 9.000949 8.333615 6.594319 8.738618 9.405823 7.468816 8.771100 6.803110 4.658088 3.444330 3.926968 2.172131 3.445863 1.094925 2.181527 7.587125 9.176236 8.695044 6.938095 9.946986 8.717139 9.305890 9.896185 8.636409 10.226006 8.819203 7.423998 6.481982 8.075440 7.998710 9.292971 9.567661 5.021269 2.523631 4.350179 0.000000 6.478460 9.793464 6.925972 6.188810 6.242802 8.123410 7.852184 7.449519 7.097743 8.987383 7.065940 6.729541 8.621339 9.771129 5.914287 7.443069 6.993926 5.401360 3.923165 3.437705 3.436884 2.179154 2.181080 1.095638 6.795253 8.437426 8.016166 6.274176 9.753312 8.673848 7.990732 10.277016 9.234963 10.619802 8.805629 5.947262 4.939896 6.253726 6.753459 7.715341 8.404374 4.340688 4.354305 2.509677 2.511282 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H22N2O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.215523"
                                 y3="-0.280803"
                                 z3="1.85679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.620843"
                                 y3="-1.564658"
                                 z3="-1.310812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.825194"
                                 y3="-2.735271"
                                 z3="-1.959999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.932012"
                                 y3="-2.734369"
                                 z3="1.059969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.306787"
                                 y3="-1.434671"
                                 z3="-0.079734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.392732"
                                 y3="-2.104085"
                                 z3="-1.600692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.010076"
                                 y3="-0.460215"
                                 z3="0.186624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.990717"
                                 y3="0.96641"
                                 z3="-0.519992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.716168"
                                 y3="2.168136"
                                 z3="0.409198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.052676"
                                 y3="-0.501539"
                                 z3="1.34103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.605056"
                                 y3="3.516931"
                                 z3="-0.357664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.603097"
                                 y3="-0.722735"
                                 z3="0.7442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.42958"
                                 y3="-1.427953"
                                 z3="-0.931843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.20368"
                                 y3="-1.889108"
                                 z3="1.998627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.337197"
                                 y3="3.588348"
                                 z3="-1.244632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.618687"
                                 y3="4.693494"
                                 z3="0.647498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.026145"
                                 y3="-2.130743"
                                 z3="-1.264184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.698771"
                                 y3="-1.664533"
                                 z3="0.468386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.666731"
                                 y3="-0.569374"
                                 z3="0.242203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.348115"
                                 y3="0.576301"
                                 z3="-0.533544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.961167"
                                 y3="-0.693475"
                                 z3="0.819985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.311937"
                                 y3="1.585469"
                                 z3="-0.729201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.919773"
                                 y3="0.317457"
                                 z3="0.624078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.597184"
                                 y3="1.458791"
                                 z3="-0.151251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.243409"
                                 y3="0.941821"
                                 z3="-1.338502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.983663"
                                 y3="1.085816"
                                 z3="-0.995954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.53895"
                                 y3="2.253513"
                                 z3="1.144307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.788874"
                                 y3="2.007368"
                                 z3="0.992476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.022861"
                                 y3="-0.176108"
                                 z3="0.923152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.740512"
                                 y3="0.231016"
                                 z3="2.104319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.494742"
                                 y3="3.615982"
                                 z3="-1.016408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.553956"
                                 y3="-2.646983"
                                 z3="1.275085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.251025"
                                 y3="-2.232222"
                                 z3="2.441442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.947562"
                                 y3="-1.842167"
                                 z3="2.813714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.652495"
                                 y3="-2.664451"
                                 z3="-2.419674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.321124"
                                 y3="2.802327"
                                 z3="-2.022712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.57258"
                                 y3="3.4791"
                                 z3="-0.622049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.27685"
                                 y3="4.563349"
                                 z3="-1.762378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.757351"
                                 y3="4.624727"
                                 z3="1.339491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.556508"
                                 y3="5.666277"
                                 z3="0.125491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.541871"
                                 y3="4.692347"
                                 z3="1.256235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.356912"
                                 y3="0.673058"
                                 z3="-0.987077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.187334"
                                 y3="-1.585399"
                                 z3="1.413203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.065981"
                                 y3="2.466391"
                                 z3="-1.331521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.915074"
                                 y3="0.221816"
                                 z3="1.070272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.345176"
                                 y3="2.244544"
                                 z3="-0.304618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.20359999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O4/c1-4-18(11-10-12(2)3)15(22)19-17(24)20(16(18)23)14(21)13-8-6-5-7-9-13/h5-9,12,19H,4,10-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,10,24,22,23,20,21,9,8,11,19,18,13,12,17,7,6,5,4,2,1,3/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1/rA:46O1O1O1O1NNCCCCCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s1s5s7;s2s6s7;s10;s11;s11;s3s5s6;s4s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s6;s15;s15;s15;s16;s16;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2762914 0.2052613 0.1456052</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= 17766 NPrTT= 90670 LenC2= 15677 LenP2D= 49014.</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= 284 RedAO= T EigKep= 9.70D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 277 277 277 277 277 MxSgAt= 46 MxSgA2= 46.</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">-1107.45870793827</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.64823453799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.810473400281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.66591494830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.017680410308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.13033009952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.464415151219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.13090692419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000576824675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14720475705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016297832856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14815400405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000949247006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14831379609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159792036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14834782693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034030836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14835147079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003643861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14861211765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000260646868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14861123864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000879014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14861277444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001535798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14861292798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14861299371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14861299783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14861299821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14861299831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1108.14861299833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-1108.14861300</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.102770270045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.873505748131e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.517424562201e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=830771299.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      266194 IEndB=      266194 NGot=  2818572288 MDV=  1999375410</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1999375410 LenY=  1999294313</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  40470 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 2818571540 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=830518641.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 4.27D+02 1.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 2.08D+02 3.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 7.73D-01 8.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 3.94D-04 1.64D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 7.92D-08 2.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 6.55D-12 2.59D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.64D-15 3.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 653 with 141 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 217.64 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">256.926 12.888 225.299 4.248 -6.172 170.685</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">457.952 18.747 417.328 19.669 -18.328 341.111</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">PT5168.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 14:23:03 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-18.79111 -18.77712 -18.77606 -18.77503 -14.07858 -14.07437 -10.07291 -10.04897 -10.04186 -10.04162 -9.96083 -9.94686 -9.93877 -9.93778 -9.93378 -9.93335 -9.93214 -9.92771 -9.91341 -9.90818 -9.90160 -9.89331 -9.88783 -9.88637 -1.02121 -0.99664 -0.98627 -0.98417 -0.89933 -0.86489 -0.80618 -0.77702 -0.73744 -0.72071 -0.70335 -0.68403 -0.66081 -0.64504 -0.62236 -0.62090 -0.60343 -0.58245 -0.57139 -0.56897 -0.53758 -0.52839 -0.51361 -0.50457 -0.47988 -0.45748 -0.45483 -0.43181 -0.42933 -0.41971 -0.41359 -0.40934 -0.40518 -0.40330 -0.40190 -0.39975 -0.39539 -0.39296 -0.38258 -0.37722 -0.37239 -0.36409 -0.36099 -0.34894 -0.34574 -0.34061 -0.33952 -0.32943 -0.32666 -0.32174 -0.31532 -0.30803 -0.30494 -0.29148 -0.28880 -0.28568 -0.27475 -0.26897 -0.26474 -0.25664 -0.25335 -0.25083 -0.24351 -0.22639</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.12274 -0.09904 -0.06532 -0.06223 -0.02925 -0.01216 0.03667 0.04953 0.06844 0.07126 0.07944 0.08112 0.08904 0.09649 0.10239 0.10339 0.11136 0.11466 0.11810 0.12023 0.12574 0.13072 0.13819 0.14123 0.14213 0.14704 0.14909 0.15417 0.15844 0.16346 0.16849 0.17159 0.17629 0.17920 0.18505 0.19062 0.19310 0.19558 0.19984 0.20245 0.20781 0.21071 0.22190 0.22447 0.22966 0.23302 0.23976 0.24398 0.25387 0.25863 0.27073 0.27459 0.27686 0.27973 0.28299 0.29206 0.29568 0.29995 0.30608 0.31532 0.32168 0.32701 0.33146 0.33600 0.34121 0.34388 0.34679 0.35811 0.36544 0.36678 0.37061 0.37888 0.37956 0.39239 0.39533 0.39936 0.40387 0.40880 0.41421 0.42101 0.42419 0.42921 0.43419 0.43694 0.44379 0.45606 0.46778 0.47132 0.47722 0.48143 0.49052 0.49339 0.50175 0.51281 0.52989 0.53196 0.53269 0.53988 0.57071 0.58146 0.58758 0.59200 0.59936 0.60966 0.61889 0.63461 0.64908 0.65434 0.67227 0.68494 0.70479 0.70656 0.71932 0.74851 0.76142 0.77254 0.77911 0.79529 0.81192 0.82380 0.82958 0.84423 0.85339 0.86837 0.87917 0.88428 0.89494 0.90326 0.91742 0.92351 0.93581 0.94496 0.94831 0.96598 0.97804 0.98646 0.99098 0.99852 1.02163 1.03576 1.04210 1.05280 1.07468 1.08139 1.09395 1.10464 1.10759 1.11780 1.13283 1.13829 1.14327 1.16101 1.16665 1.17904 1.19439 1.20891 1.25253 1.26633 1.28408 1.29462 1.30592 1.34288 1.36100 1.40393 1.41144 1.45281 1.47637 1.57635 1.67193 1.71353 1.73834 1.79729 22.27426 22.37616 22.41105 22.46325 22.48559 22.51952 22.53826 22.57029 22.57618 22.62491 22.63278 22.65007 22.65356 22.66357 22.67250 22.68340 22.68677 22.75365 31.45351 31.50739 41.51414 41.52847 41.54751 41.57745</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O O N N C 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 H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.193603 -0.207864 -0.211893 -0.128450 -0.331167 -0.368848 0.138411 -0.473611 -0.392872 -0.425291 -0.024646 0.170050 0.113364 -0.723524 -0.714228 -0.716945 0.185332 0.124977 0.346900 -0.279005 -0.329656 -0.251626 -0.221301 -0.222738 0.209055 0.254626 0.212151 0.237551 0.228867 0.241561 0.195303 0.232724 0.235950 0.222056 0.364504 0.206026 0.211931 0.218975 0.212057 0.214620 0.216773 0.235711 0.272834 0.237164 0.239403 0.238390</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O N N C 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="24">-0.193603 -0.207864 -0.211893 -0.128450 -0.331167 -0.004343 0.138411 -0.009929 0.056830 0.045138 0.170657 0.170050 0.113364 -0.032794 -0.077296 -0.073495 0.185332 0.124977 0.346900 -0.043294 -0.056822 -0.014462 0.018102 0.015653</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">4.20109283e-01 1.96465600e+00 -3.61393179e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.56925721e+02 1.28877389e+01 2.25299014e+02 4.24779312e+00 -6.17188147e+00 1.70684858e+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">-6.2008 -0.0007 -0.0006 0.0004 0.8943 6.2488 15.5664 29.5103 32.8743</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                  <atom elementType="H"
                        id="a39"
                        x3="1.125599"
                        y3="4.570465"
                        z3="-1.170808"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.833807"
                        y3="5.596803"
                        z3="0.110732"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.896256"
                        y3="4.59956"
                        z3="-0.925978"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.276467"
                        y3="0.670056"
                        z3="0.954187"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.925947"
                        y3="-1.531183"
                        z3="-1.693087"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.970312"
                        y3="2.500667"
                        z3="1.142206"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.637943"
                        y3="0.313708"
                        z3="-1.508268"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.151243"
                        y3="2.326273"
                        z3="-0.087267"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.20359999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22N2O4/c1-4-18(11-10-12(2)3)15(22)19-17(24)20(16(18)23)14(21)13-8-6-5-7-9-13/h5-9,12,19H,4,10-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,10,24,22,23,20,21,9,8,11,19,18,13,12,17,7,6,5,4,2,1,3/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1/rA:46O1O1O1O1NNCCCCCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s1s5s7;s2s6s7;s10;s11;s11;s3s5s6;s4s5;s18;s19;s19;s20;s21;s22s23;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s6;s15;s15;s15;s16;s16;s16;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
