<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000107625</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Aug-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="3.9833"
                        y3="-2.3914"
                        z3="-0.8534"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.8629"
                        y3="2.4272"
                        z3="0.9461"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-7.0049"
                        y3="0.2626"
                        z3="-0.5099"/>
                  <atom elementType="O" id="a4" x3="4.0899" y3="1.6369" z3="1.0689"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.2429"
                        y3="0.1043"
                        z3="-1.4614"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.7234"
                        y3="1.2238"
                        z3="-1.7013"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.1637"
                        y3="2.2499"
                        z3="-1.9341"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.8985"
                        y3="-1.0697"
                        z3="-0.1232"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.5737"
                        y3="-1.0884"
                        z3="0.3167"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7014"
                        y3="0.1037"
                        z3="0.4936"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2506"
                        y3="0.2508"
                        z3="-0.1164"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.7778"
                        y3="0.2896"
                        z3="0.2498"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.4429"
                        y3="-0.9666"
                        z3="-0.4097"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.1175"
                        y3="-0.2405"
                        z3="-0.0380"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.7601"
                        y3="-2.3016"
                        z3="0.1647"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.3115"
                        y3="-2.3013"
                        z3="-0.2672"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.0812"
                        y3="1.4164"
                        z3="0.0012"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.2098"
                        y3="-1.7721"
                        z3="0.1634"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.8039"
                        y3="-2.2815"
                        z3="0.0484"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.3998"
                        y3="1.4490"
                        z3="0.3629"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.4661"
                        y3="1.5441"
                        z3="-0.3647"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.9666"
                        y3="-1.0001"
                        z3="-0.2342"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.6886"
                        y3="0.1042"
                        z3="2.0500"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.9775"
                        y3="0.3005"
                        z3="1.7870"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.9914"
                        y3="1.5313"
                        z3="-0.2371"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.6124"
                        y3="0.2607"
                        z3="-0.8056"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.2361"
                        y3="0.4942"
                        z3="0.6379"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.5456"
                        y3="-0.2360"
                        z3="0.7657"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.8920"
                        y3="-0.9527"
                        z3="-1.2192"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.6103"
                        y3="-1.1851"
                        z3="1.4065"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.1914"
                        y3="0.3095"
                        z3="-1.2149"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.2638"
                        y3="-0.8982"
                        z3="-1.4945"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.5153"
                        y3="-2.7173"
                        z3="1.1491"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.5995"
                        y3="-3.0877"
                        z3="-0.5804"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.8815"
                        y3="-3.2303"
                        z3="0.1251"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.1764"
                        y3="-2.3279"
                        z3="-1.3562"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.1281"
                        y3="1.5289"
                        z3="-1.0869"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.5760"
                        y3="2.2855"
                        z3="0.4475"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.6585"
                        y3="-2.0404"
                        z3="1.1258"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.2813"
                        y3="-3.1256"
                        z3="-0.4645"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.9639"
                        y3="-2.4418"
                        z3="1.1205"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.2078"
                        y3="1.6158"
                        z3="-1.4295"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.1019"
                        y3="2.4644"
                        z3="0.1024"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.3873"
                        y3="-1.8734"
                        z3="-0.7496"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.2437"
                        y3="-1.1325"
                        z3="0.8184"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.2240"
                        y3="0.9660"
                        z3="2.4602"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.6753"
                        y3="0.1683"
                        z3="2.4577"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.1440"
                        y3="-0.7949"
                        z3="2.4757"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.5806"
                        y3="1.2148"
                        z3="2.2380"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.0327"
                        y3="0.2520"
                        z3="2.0696"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.4858"
                        y3="-0.5407"
                        z3="2.2817"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.2866"
                        y3="1.6617"
                        z3="0.8112"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.4097"
                        y3="2.4020"
                        z3="-0.7579"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.5099"
                        y3="0.2613"
                        z3="-1.8969"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.9637"
                        y3="-3.3502"
                        z3="-0.6925"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.4999"
                        y3="-0.9850"
                        z3="1.5582"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.8362"
                        y3="-0.6847"
                        z3="-0.1867"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.3236"
                        y3="0.4872"
                        z3="1.0319"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-7.1073"
                        y3="0.2454"
                        z3="0.4570"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a55" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
               </bondArray>
               <formula concise="C 21 H 31 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.24239999999975</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/C21H31N3O4/c1-11(25)21(23-24-22)17(28)9-15-14-5-4-12-8-13(26)6-7-19(12,2)18(14)16(27)10-20(15,21)3/h12-15,17-18,26,28H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,24,23,19,16,25,21,22,15,17,27,13,26,9,8,20,18,11,12,10,14,7,5,6,4,3,2,1/CRV:11.3,16.3,22.1,23.2,24.2,25.1,27.1/rA:59OO1OO1N2N2N1CCCCCCCCCCCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s8;s9;s11;s12;s5s10;s8;s9;s10;s1s14s15;s13s16;s2s11s17;s12;s13;s10;s12;s21;s3s22s25;s4s14;s27;s8;s9;s11;s13;s15;s15;s16;s16;s17;s17;s18;s19;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s1;s28;s28;s28;s3;/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-1486.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=000107625.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000107625</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 16 14 14 14 12 12 12 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 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 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="59">0 0 0 0 2 2 2 0 0 0 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 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">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 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="62">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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 3 3 4 5 5 6 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">18 55 20 26 59 27 6 14 7 9 10 15 29 11 16 30 14 17 23 12 20 31 13 21 24 19 22 32 18 27 18 33 34 19 35 36 20 37 38 39 40 41 25 42 43 26 44 45 46 47 48 49 50 51 26 52 53 54 28 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4198 0.9724 1.2294 1.4236 0.9725 1.23 1.2417 1.4699 1.1406 1.5366 1.5498 1.5306 1.1022 1.5618 1.5351 1.0947 1.5513 1.5331 1.5565 1.571 1.5457 1.1017 1.567 1.5573 1.5502 1.532 1.5341 1.1016 1.5475 1.4993 1.5434 1.0963 1.095 1.5255 1.0963 1.0977 1.5249 1.0949 1.0951 1.0952 1.097 1.0958 1.5307 1.098 1.0944 1.5275 1.0979 1.0965 1.0944 1.0941 1.0941 1.094 1.0935 1.0928 1.5242 1.0969 1.0974 1.0961 1.5048 1.0914 1.0922 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="123">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 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">18 26 6 9 9 9 10 10 15 8 8 8 11 11 16 8 8 8 14 14 17 9 9 9 12 12 20 11 11 11 13 13 21 12 12 12 19 19 22 5 5 5 10 10 18 8 8 8 18 18 33 9 9 9 19 19 35 10 10 10 20 20 37 1 1 1 14 14 15 13 13 13 16 16 40 2 2 11 12 12 12 25 25 42 13 13 13 26 26 44 10 10 10 46 46 47 12 12 12 49 49 50 21 21 21 26 26 52 3 3 3 22 22 25 4 4 14 27 27 27 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 3 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">55 59 14 10 15 29 15 29 29 11 16 30 16 30 30 14 17 23 17 23 23 12 20 31 20 31 31 13 21 24 21 24 24 19 22 32 22 32 32 10 18 27 18 27 27 18 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 14 15 39 15 39 39 16 40 41 40 41 41 11 17 17 25 42 43 42 43 43 26 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 26 52 53 52 53 53 22 25 54 25 54 54 14 28 28 56 57 58 57 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="123">107.4945 108.0298 115.5692 113.0552 118.4025 106.2778 104.0565 108.5671 106.0083 108.9907 111.1741 108.5482 111.329 109.7138 107.0262 99.7032 108.1124 113.2005 116.6939 110.503 108.5163 112.2018 109.8854 107.3922 116.3375 106.4608 103.7868 107.1407 110.952 110.8895 106.9855 111.612 109.1896 112.6546 113.0121 107.1979 111.1804 106.2561 105.9906 110.9573 110.6763 104.9483 103.2645 114.6995 112.4461 104.6232 110.3891 111.5466 109.9137 112.551 107.822 112.4109 110.1774 109.7163 108.7042 109.024 106.631 109.5743 112.9446 111.4598 105.9698 108.9765 107.7039 111.7771 111.2658 107.4132 106.4771 112.4106 107.4597 110.9353 109.8208 110.929 108.6032 110.0816 106.3398 123.8164 119.6945 116.3888 113.6284 109.3469 111.2171 108.409 107.6415 106.3015 111.0446 110.1367 111.3123 108.5998 110.6055 104.9383 111.7803 112.3492 112.6684 105.503 107.3177 106.7773 111.5884 112.3517 112.6776 106.2974 107.0659 106.4437 112.4494 110.2957 109.4894 110.238 109.2136 104.8715 109.6921 108.6597 107.3545 112.1043 109.4727 109.438 121.637 121.6343 116.7286 110.993 110.9066 108.5687 111.2478 107.8462 107.1135</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>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A124 A125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2909</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.5814</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="213">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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="213">55 55 55 59 59 59 6 6 6 10 10 10 15 15 15 29 29 29 9 9 9 15 15 15 29 29 29 9 9 9 10 10 10 29 29 29 8 8 8 16 16 16 30 30 30 8 8 8 11 11 11 30 30 30 8 8 8 17 17 17 23 23 23 8 8 8 14 14 14 23 23 23 8 8 8 14 14 14 17 17 17 9 9 9 20 20 20 31 31 31 9 9 12 12 31 31 11 11 11 21 21 21 24 24 24 11 11 11 13 13 13 24 24 24 11 11 11 13 13 13 21 21 21 12 12 12 22 22 22 32 32 32 12 12 12 19 19 19 32 32 32 5 5 5 10 10 10 27 27 27 5 5 10 10 18 18 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 37 37 38 38 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 21 21 21 52 52 52 53 53 53 4 4 4 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="213">1 1 1 3 3 3 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 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 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="213">18 18 18 26 26 26 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 27 27 27 27 27 27 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="213">14 15 39 22 25 54 10 18 27 11 16 30 11 16 30 11 16 30 14 17 23 14 17 23 14 17 23 18 33 34 18 33 34 18 33 34 12 20 31 12 20 31 12 20 31 19 35 36 19 35 36 19 35 36 5 18 27 5 18 27 5 18 27 20 37 38 20 37 38 20 37 38 46 47 48 46 47 48 46 47 48 13 21 24 13 21 24 13 21 24 2 17 2 17 2 17 19 22 32 19 22 32 19 22 32 25 42 43 25 42 43 25 42 43 49 50 51 49 50 51 49 50 51 16 40 41 16 40 41 16 40 41 26 44 45 26 44 45 26 44 45 1 15 39 1 15 39 1 15 39 4 28 4 28 4 28 1 14 39 1 14 39 1 14 39 13 40 41 13 40 41 13 40 41 2 11 2 11 2 11 26 52 53 26 52 53 26 52 53 3 25 54 3 25 54 3 25 54 3 22 54 3 22 54 3 22 54 56 57 58 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="213">-177.2467 -58.3498 59.0042 60.0978 -62.7699 178.9661 94.4288 -151.5445 -30.0005 59.4871 -177.4325 -59.969 -178.4915 -55.4111 62.0523 -59.5112 63.5692 -178.9674 175.3597 -62.2671 57.9795 45.6071 167.9804 -71.773 -66.9745 55.3988 175.6454 -157.1344 -38.937 80.918 -30.6686 87.5288 -152.6162 83.7449 -158.0577 -38.2027 177.8399 -51.074 61.189 54.8522 -174.0618 -61.7987 -63.4306 67.6554 179.9185 -174.8802 63.7132 -53.3906 -53.1524 -174.559 68.3372 66.7351 -54.6715 -171.7754 75.9237 -42.6803 -165.378 -40.1161 -158.7201 78.5822 -164.6938 76.7022 -45.9955 56.3119 -61.5682 177.0165 167.5935 49.7134 -71.7019 -66.8264 175.2935 53.8782 -177.4617 -59.0703 61.5894 71.6805 -169.9282 -49.2685 -57.4454 60.946 -178.3943 -55.7362 -172.1881 66.2872 176.5315 60.0796 -61.4451 61.4727 -54.9792 -176.5039 -132.1865 51.4763 -3.3255 -179.6627 113.2281 -63.1091 57.7565 -175.1847 -58.7766 176.8006 -56.1407 60.2675 -63.8136 63.2451 179.6533 170.8178 49.5572 -67.5354 54.2703 -66.9903 175.9171 -66.666 172.0734 54.9808 65.0001 -175.7242 -55.4905 -175.626 -56.3503 63.8835 -57.5536 61.7221 -178.0442 -58.1067 -178.1702 64.5705 173.8669 53.8034 -63.4559 58.9865 -61.077 -178.3363 57.2112 177.5479 -66.4905 -174.9555 -54.6188 61.3427 -59.9103 60.4264 176.388 27.7829 -93.9164 148.6694 146.5821 24.8828 -92.5315 -89.2314 149.0693 31.6551 89.7375 -90.386 -32.2865 147.5899 -149.8842 29.9923 -118.5874 3.4363 124.0868 122.892 -115.0843 5.5662 2.6994 124.7231 -114.6264 54.6011 175.387 -68.5656 176.8455 -62.3686 53.6788 -67.2828 53.5032 169.5505 129.0243 -54.4786 -108.8269 67.6701 6.8243 -176.6787 -54.0309 69.4642 -175.6281 67.7526 -168.7524 -53.8446 -177.6478 -54.1528 60.755 -174.2267 -53.4205 68.2197 64.5299 -174.6639 -53.0237 -50.1221 70.684 -167.6757 173.4244 52.0231 -69.6371 49.8971 -71.5041 166.8357 -64.8214 173.7773 52.1171 103.8472 -131.9513 -14.5238 -76.0292 48.1722 165.5997</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
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                     </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">354</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 26565 NPrTT= 134067 LenC2= 22638 LenP2D= 70150.</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= 342 RedAO= T EigKep= 5.93D-04 NBF= 342</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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 27 out of a maximum of 354</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00153388 0.00000251 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000133 0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="400">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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 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 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213</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">0.000393 0.000062 0.009785 0.001534</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">-1.024510e-05</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="62">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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 3 3 4 5 5 6 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">18 55 20 26 59 27 6 14 7 9 10 15 29 11 16 30 14 17 23 12 20 31 13 21 24 19 22 32 18 27 18 33 34 19 35 36 20 37 38 39 40 41 25 42 43 26 44 45 46 47 48 49 50 51 26 52 53 54 28 56 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4636 0.9902 1.2607 1.478 0.9919 1.26 1.2669 1.515 1.1876 1.5404 1.5622 1.5516 1.1108 1.5786 1.5482 1.1094 1.5863 1.5504 1.556 1.5708 1.5455 1.1178 1.5753 1.564 1.5543 1.5442 1.5483 1.1163 1.568 1.5572 1.5643 1.1065 1.1046 1.5432 1.1078 1.1111 1.5362 1.1079 1.1013 1.1103 1.108 1.1083 1.549 1.1117 1.1029 1.5416 1.1071 1.1101 1.1037 1.1038 1.1044 1.1026 1.1037 1.1045 1.5404 1.1102 1.106 1.1064 1.5156 1.1086 1.1035 1.1012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-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 =    0.0001|-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 =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="123">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 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">18 26 6 9 9 9 10 10 15 8 8 8 11 11 16 8 8 8 14 14 17 9 9 9 12 12 20 11 11 11 13 13 21 12 12 12 19 19 22 5 5 5 10 10 18 8 8 8 18 18 33 9 9 9 19 19 35 10 10 10 20 20 37 1 1 1 14 14 15 13 13 13 16 16 40 2 2 11 12 12 12 25 25 42 13 13 13 26 26 44 10 10 10 46 46 47 12 12 12 49 49 50 21 21 21 26 26 52 3 3 3 22 22 25 4 4 14 27 27 27 56 56 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 3 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">55 59 14 10 15 29 15 29 29 11 16 30 16 30 30 14 17 23 17 23 23 12 20 31 20 31 31 13 21 24 21 24 24 19 22 32 22 32 32 10 18 27 18 27 27 18 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 14 15 39 15 39 39 16 40 41 40 41 41 11 17 17 25 42 43 42 43 43 26 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 26 52 53 52 53 53 22 25 54 25 54 54 14 28 28 56 57 58 57 58 58</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0001|-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 =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">185.736</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="212">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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="212">55 55 55 59 59 59 6 6 6 10 10 10 15 15 15 29 29 29 9 9 9 15 15 15 29 29 29 9 9 9 10 10 10 29 29 29 8 8 8 16 16 16 30 30 30 8 8 8 11 11 11 30 30 30 8 8 8 17 17 17 23 23 23 8 8 8 14 14 14 23 23 23 8 8 8 14 14 14 17 17 17 9 9 9 20 20 20 31 31 31 9 9 12 12 31 31 11 11 11 21 21 21 24 24 24 11 11 11 13 13 13 24 24 24 11 11 11 13 13 13 21 21 21 12 12 12 22 22 22 32 32 32 12 12 12 19 19 19 32 32 32 5 5 5 10 10 10 27 27 27 5 5 10 10 18 18 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 37 37 38 38 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 21 21 21 52 52 52 53 53 53 4 4 4 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="212">1 1 1 3 3 3 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 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 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="212">18 18 18 26 26 26 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 27 27 27 27 27 27 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="212">14 15 39 22 25 54 10 18 27 11 16 30 11 16 30 11 16 30 14 17 23 14 17 23 14 17 23 18 33 34 18 33 34 18 33 34 12 20 31 12 20 31 12 20 31 19 35 36 19 35 36 19 35 36 5 18 27 5 18 27 5 18 27 20 37 38 20 37 38 20 37 38 46 47 48 46 47 48 46 47 48 13 21 24 13 21 24 13 21 24 2 17 2 17 2 17 19 22 32 19 22 32 19 22 32 25 42 43 25 42 43 25 42 43 49 50 51 49 50 51 49 50 51 16 40 41 16 40 41 16 40 41 26 44 45 26 44 45 26 44 45 1 15 39 1 15 39 1 15 39 4 28 4 28 4 28 1 14 39 1 14 39 1 14 39 13 40 41 13 40 41 13 40 41 2 11 2 11 2 11 26 52 53 26 52 53 26 52 53 3 25 54 3 25 54 3 25 54 3 22 54 3 22 54 3 22 54 56 57 58 56 57</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="212">-174.5871 -54.4499 68.1761 66.8007 -58.7574 -176.1654 94.6293 -156.2893 -31.9762 57.3985 179.4715 -61.307 -179.3469 -57.2739 61.9476 -58.7272 63.3457 -177.4327 175.6142 -61.7485 59.0091 44.7034 167.3408 -71.9017 -67.6022 55.0352 175.7927 -153.7667 -33.7048 86.8821 -26.1563 93.9056 -145.5074 85.5021 -154.436 -33.849 177.4438 -50.3069 61.432 54.8113 -172.9394 -61.2005 -63.5021 68.7472 -179.5139 -173.8867 63.2017 -52.9731 -52.5369 -175.4486 68.3767 66.1733 -56.7384 -172.9131 66.7853 -45.5282 -170.789 -49.7523 -162.0658 72.6734 -173.9868 73.6997 -51.5611 57.4159 -61.094 177.8965 169.1582 50.6483 -70.3611 -66.1039 175.3862 54.3767 175.1886 -66.9068 53.606 64.5318 -177.5637 -57.0508 -64.2377 53.6669 174.1797 -56.245 -172.0685 66.2014 174.4652 58.6417 -63.0883 58.5579 -57.2657 -178.9957 -126.3736 52.9049 4.348 -176.3735 121.6184 -59.1031 58.0237 -173.5951 -57.861 175.4813 -56.1375 59.5966 -63.6601 64.7212 -179.5447 170.4117 49.8021 -66.6844 54.8677 -65.742 177.7715 -67.3191 172.0712 55.5847 65.4203 -174.9663 -54.8992 -175.3118 -55.6983 64.3687 -56.0972 63.5163 -176.4167 -58.498 -179.6242 63.689 173.1017 51.9755 -64.7113 56.8647 -64.2615 179.0518 57.8754 178.668 -63.9308 -173.7092 -52.9165 64.4846 -57.4043 63.3883 -179.2105 40.7852 -84.5287 158.8892 155.7183 30.4044 -86.1777 -78.9807 155.7054 39.1233 79.9436 -97.0228 -43.4416 139.592 -161.2263 21.8073 -125.1525 -3.1088 112.3604 114.3835 -123.5727 -8.1035 -5.1845 116.8592 -127.6716 54.867 175.8319 -67.3452 177.28 -61.7552 55.0677 -65.831 55.1338 171.9567 122.7402 -56.5668 -118.1522 62.5408 0.365 -178.942 -55.3407 66.0019 -176.8948 65.2561 -173.4013 -56.2981 -178.2639 -56.9213 60.1819 178.9456 -55.0114 65.7641 57.6911 -176.2659 -55.4904 -58.71 67.3329 -171.8915 179.5501 53.6129 -67.0193 57.7425 -68.1947 171.1731 -58.5024 175.5604 54.9282 101.1603 -140.7429 -17.3617 -81.9683 36.1285</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="212">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</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="3.9833"
                                 y3="-2.3914"
                                 z3="-0.8534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.8629"
                                 y3="2.4272"
                                 z3="0.9461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.0049"
                                 y3="0.2626"
                                 z3="-0.5099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.0899" y3="1.6369" z3="1.0689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.2429"
                                 y3="0.1043"
                                 z3="-1.4614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.7234"
                                 y3="1.2238"
                                 z3="-1.7013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.1637"
                                 y3="2.2499"
                                 z3="-1.9341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.8985"
                                 y3="-1.0697"
                                 z3="-0.1232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.5737"
                                 y3="-1.0884"
                                 z3="0.3167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.7014"
                                 y3="0.1037"
                                 z3="0.4936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.2506"
                                 y3="0.2508"
                                 z3="-0.1164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.7778"
                                 y3="0.2896"
                                 z3="0.2498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.4429"
                                 y3="-0.9666"
                                 z3="-0.4097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.1175"
                                 y3="-0.2405"
                                 z3="-0.0380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.7601"
                                 y3="-2.3016"
                                 z3="0.1647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.3115"
                                 y3="-2.3013"
                                 z3="-0.2672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.0812"
                                 y3="1.4164"
                                 z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.2098"
                                 y3="-1.7721"
                                 z3="0.1634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.8039"
                                 y3="-2.2815"
                                 z3="0.0484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.3998"
                                 y3="1.4490"
                                 z3="0.3629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.4661"
                                 y3="1.5441"
                                 z3="-0.3647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.9666"
                                 y3="-1.0001"
                                 z3="-0.2342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.6886"
                                 y3="0.1042"
                                 z3="2.0500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.9775"
                                 y3="0.3005"
                                 z3="1.7870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.9914"
                                 y3="1.5313"
                                 z3="-0.2371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.6124"
                                 y3="0.2607"
                                 z3="-0.8056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.2361"
                                 y3="0.4942"
                                 z3="0.6379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.5456"
                                 y3="-0.2360"
                                 z3="0.7657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.8920"
                                 y3="-0.9527"
                                 z3="-1.2192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.6103"
                                 y3="-1.1851"
                                 z3="1.4065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.1914"
                                 y3="0.3095"
                                 z3="-1.2149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.2638"
                                 y3="-0.8982"
                                 z3="-1.4945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.5153"
                                 y3="-2.7173"
                                 z3="1.1491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.5995"
                                 y3="-3.0877"
                                 z3="-0.5804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.8815"
                                 y3="-3.2303"
                                 z3="0.1251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.1764"
                                 y3="-2.3279"
                                 z3="-1.3562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.1281"
                                 y3="1.5289"
                                 z3="-1.0869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.5760"
                                 y3="2.2855"
                                 z3="0.4475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.6585"
                                 y3="-2.0404"
                                 z3="1.1258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.2813"
                                 y3="-3.1256"
                                 z3="-0.4645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.9639"
                                 y3="-2.4418"
                                 z3="1.1205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.2078"
                                 y3="1.6158"
                                 z3="-1.4295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.1019"
                                 y3="2.4644"
                                 z3="0.1024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.3873"
                                 y3="-1.8734"
                                 z3="-0.7496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.2437"
                                 y3="-1.1325"
                                 z3="0.8184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.2240"
                                 y3="0.9660"
                                 z3="2.4602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.6753"
                                 y3="0.1683"
                                 z3="2.4577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.1440"
                                 y3="-0.7949"
                                 z3="2.4757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.5806"
                                 y3="1.2148"
                                 z3="2.2380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.0327"
                                 y3="0.2520"
                                 z3="2.0696">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.4858"
                                 y3="-0.5407"
                                 z3="2.2817">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.2866"
                                 y3="1.6617"
                                 z3="0.8112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.4097"
                                 y3="2.4020"
                                 z3="-0.7579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.5099"
                                 y3="0.2613"
                                 z3="-1.8969">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.9637"
                                 y3="-3.3502"
                                 z3="-0.6925">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.4999"
                                 y3="-0.9850"
                                 z3="1.5582">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.8362"
                                 y3="-0.6847"
                                 z3="-0.1867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.3236"
                                 y3="0.4872"
                                 z3="1.0319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.1073"
                                 y3="0.2454"
                                 z3="0.4570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a55" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a59" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 31 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.24239999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H31N3O4/c1-11(25)21(23-24-22)17(28)9-15-14-5-4-12-8-13(26)6-7-19(12,2)18(14)16(27)10-20(15,21)3/h12-15,17-18,26,28H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,24,23,19,16,25,21,22,15,17,27,13,26,9,8,20,18,11,12,10,14,7,5,6,4,3,2,1/CRV:11.3,16.3,22.1,23.2,24.2,25.1,27.1/rA:59OO1OO1N2N2N1CCCCCCCCCCCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s8;s9;s11;s12;s5s10;s8;s9;s10;s1s14s15;s13s16;s2s11s17;s12;s13;s10;s12;s21;s3s22s25;s4s14;s27;s8;s9;s11;s13;s15;s15;s16;s16;s17;s17;s18;s19;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s1;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4319101 0.0964120 0.0885716</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-14.08222 -14.06225 -10.00320 -9.98811 -9.97376 -9.97289 -9.93608 -9.93566 -9.91385 -9.91375 -9.91256 -9.91003 -9.90580 -9.90231 -9.90000 -9.89872 -9.89624 -9.89577 -9.89045 -9.88519 -9.88092 -9.87957 -9.87435 -1.08581 -0.99489 -0.97119 -0.97076 -0.94039 -0.93679 -0.81723 -0.78427 -0.74741 -0.72516 -0.71269 -0.70466 -0.68299 -0.66859 -0.66186 -0.64515 -0.63179 -0.61448 -0.57624 -0.57309 -0.55894 -0.55541 -0.54928 -0.52605 -0.51436 -0.48795 -0.48594 -0.48435 -0.47497 -0.46854 -0.45504 -0.45086 -0.44172 -0.43286 -0.42547 -0.42342 -0.41497 -0.41187 -0.40502 -0.40228 -0.39652 -0.39264 -0.38837 -0.38593 -0.37645 -0.37153 -0.36726 -0.36135 -0.35971 -0.35887 -0.35383 -0.34874 -0.34595 -0.33532 -0.33307 -0.33047 -0.32670 -0.31907 -0.31752 -0.31450 -0.31311 -0.30459 -0.30204 -0.29689 -0.29239 -0.28537 -0.27939 -0.27287 -0.27217 -0.26995 -0.25623 -0.24643 -0.23394 -0.23095 -0.21482 -0.20465 -0.19276</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="237">-0.08874 -0.07317 -0.06273 -0.03542 0.01818 0.05147 0.05374 0.06356 0.07008 0.07392 0.07955 0.08745 0.08936 0.09495 0.09625 0.10475 0.10748 0.11271 0.11549 0.11746 0.11963 0.12643 0.12849 0.13293 0.13497 0.14168 0.14445 0.14984 0.15467 0.15699 0.15867 0.16021 0.16602 0.17192 0.17495 0.17527 0.17979 0.18362 0.18509 0.18844 0.19421 0.19665 0.19818 0.20521 0.20853 0.21051 0.21391 0.21455 0.21670 0.22314 0.22671 0.23108 0.23546 0.23733 0.24510 0.24773 0.25121 0.25609 0.25811 0.26050 0.26904 0.27922 0.28517 0.28760 0.29171 0.29450 0.30078 0.30469 0.31109 0.31851 0.32933 0.33012 0.33888 0.34563 0.34726 0.35002 0.35590 0.36168 0.36437 0.36610 0.37335 0.38241 0.38628 0.39841 0.40368 0.41305 0.41846 0.42127 0.42592 0.43284 0.43817 0.44238 0.45340 0.45857 0.46040 0.46553 0.46945 0.48031 0.48964 0.49307 0.49567 0.50148 0.50916 0.51029 0.51708 0.51908 0.52492 0.52710 0.53153 0.54063 0.54568 0.54968 0.55412 0.56433 0.56665 0.57693 0.58146 0.59287 0.60357 0.60697 0.61288 0.62638 0.62830 0.63877 0.64238 0.64600 0.65813 0.67375 0.69361 0.69503 0.70627 0.73670 0.75679 0.77215 0.77780 0.80027 0.80521 0.82442 0.83278 0.84092 0.85029 0.86132 0.86517 0.87458 0.87972 0.89187 0.89626 0.90414 0.90961 0.92815 0.94166 0.95034 0.95599 0.96692 0.97632 0.98152 0.98250 0.98877 1.00036 1.01638 1.02431 1.03904 1.04184 1.06085 1.07176 1.07473 1.08789 1.09456 1.10074 1.12094 1.12259 1.13758 1.13879 1.14969 1.15802 1.16279 1.16798 1.18778 1.19106 1.19787 1.21033 1.21791 1.22464 1.23203 1.24556 1.25712 1.25758 1.27118 1.28315 1.28875 1.32190 1.33030 1.34900 1.35971 1.38379 1.41393 1.43779 1.45774 1.46956 1.49476 1.51492 1.54959 1.57328 1.62302 1.68208 1.74049 1.77373 1.80715 1.81691 22.39661 22.49750 22.52818 22.56155 22.57878 22.59166 22.60736 22.62911 22.64447 22.65419 22.67096 22.67769 22.69033 22.69187 22.70468 22.71429 22.71841 22.73863 22.75630 22.76942 22.79720 31.18626 31.54976 31.56933 41.53387 41.55367 41.56421 41.57267</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="342">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:string"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.867556"
                                 y3="1.911003"
                                 z3="-2.763915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.898086"
                                 y3="-1.103151"
                                 z3="-0.100081">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.575552"
                                 y3="-1.140779"
                                 z3="0.346948">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.704312"
                                 y3="0.083661"
                                 z3="0.517995">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.266708"
                                 y3="0.226607"
                                 z3="-0.033242">
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.795906"
                                 y3="0.270053"
                                 z3="0.323088">
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.467478"
                                 y3="-0.953611"
                                 z3="-0.407109">
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
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                                 y3="-0.249234"
                                 z3="-0.040892">
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                           </atom>
                           <atom elementType="C"
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                                 y3="-2.347434"
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.330689"
                                 y3="-2.325686"
                                 z3="-0.303277">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.061699"
                                 y3="1.412186"
                                 z3="0.04272">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.248334"
                                 y3="-1.788335"
                                 z3="0.242517">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.842782"
                                 y3="-2.304555"
                                 z3="0.004185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.414794"
                                 y3="1.415188"
                                 z3="0.466851">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.436909"
                                 y3="1.569124"
                                 z3="-0.266496">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.010171"
                                 y3="-0.949609"
                                 z3="-0.274955">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.725814"
                                 y3="0.067456"
                                 z3="2.073767">
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.008895"
                                 y3="0.222638"
                                 z3="1.862005">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.982922"
                                 y3="1.590371"
                                 z3="-0.172777">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.613122"
                                 y3="0.352421"
                                 z3="-0.838469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.307186"
                                 y3="0.609459"
                                 z3="0.551376">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.623685"
                                 y3="-0.065466"
                                 z3="0.880548">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.89773"
                                 y3="-0.92843"
                                 z3="-1.19701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.62049"
                                 y3="-1.267625"
                                 z3="1.448112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.193111"
                                 y3="0.282673"
                                 z3="-1.147188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.243356"
                                 y3="-0.8172"
                                 z3="-1.492159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.507843"
                                 y3="-2.86503"
                                 z3="1.087884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.708374"
                                 y3="-3.073034"
                                 z3="-0.677387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.882946"
                                 y3="-3.279167"
                                 z3="0.039711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.183579"
                                 y3="-2.280592"
                                 z3="-1.403629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.113995"
                                 y3="1.476879"
                                 z3="-1.062035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.561978"
                                 y3="2.293234"
                                 z3="0.47427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.618114"
                                 y3="-1.910688"
                                 z3="1.282282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.346954"
                                 y3="-3.125778"
                                 z3="-0.542721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.015972"
                                 y3="-2.493835"
                                 z3="1.082408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.1474"
                                 y3="1.650226"
                                 z3="-1.336764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.02269"
                                 y3="2.453016"
                                 z3="0.246878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.436628"
                                 y3="-1.812196"
                                 z3="-0.822479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.30901"
                                 y3="-1.067669"
                                 z3="0.787659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.376819"
                                 y3="0.873122"
                                 z3="2.454756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.718252"
                                 y3="0.254147"
                                 z3="2.483942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.076776"
                                 y3="-0.893272"
                                 z3="2.490455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.598421"
                                 y3="1.135418"
                                 z3="2.324689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.07973"
                                 y3="0.162514"
                                 z3="2.122559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.515669"
                                 y3="-0.649101"
                                 z3="2.327585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.296987"
                                 y3="1.630576"
                                 z3="0.891309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.377753"
                                 y3="2.504491"
                                 z3="-0.654189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.436424"
                                 y3="0.39191"
                                 z3="-1.929995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.191745"
                                 y3="-3.385009"
                                 z3="-0.538963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.553436"
                                 y3="-0.558906"
                                 z3="1.870805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.858458"
                                 y3="-0.851424"
                                 z3="0.142432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.42333"
                                 y3="0.689941"
                                 z3="0.930907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.335227"
                                 y3="0.391034"
                                 z3="0.217382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a55" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a59" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 31 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.24239999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H31N3O4/c1-11(25)21(23-24-22)17(28)9-15-14-5-4-12-8-13(26)6-7-19(12,2)18(14)16(27)10-20(15,21)3/h12-15,17-18,26,28H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,24,23,19,16,25,21,22,15,17,27,13,26,9,8,20,18,11,12,10,14,7,5,6,4,3,2,1/CRV:11.3,16.3,22.1,23.2,24.2,25.1,27.1/rA:59OO1OO1N2N2N1CCCCCCCCCCCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s8;s9;s11;s12;s5s10;s8;s9;s10;s1s14s15;s13s16;s2s11s17;s12;s13;s10;s12;s21;s3s22s25;s4s14;s27;s8;s9;s11;s13;s15;s15;s16;s16;s17;s17;s18;s19;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s1;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4061200 0.0940914 0.0880548</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= 323 323 324 324 325 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 26565 NPrTT= 134067 LenC2= 22534 LenP2D= 69641.</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= 342 RedAO= T EigKep= 6.22D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 320 321 323 323 323 MxSgAt= 59 MxSgA2= 59.</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">-1281.53033929487</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.05149689723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.478842397640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.59467988065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.456817016582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1281.86470764834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.270027767690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.02562984621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160922197873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1281.85537780706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.170252039154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.14111260471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.285734797653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.20209583836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060983233647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.20650804919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004412210833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.20842419692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001916147728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.20848553328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061336356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.20849229615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006762875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.20887850593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000386209774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.20888506148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006555554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.20888356661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001494876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.20888586305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002296448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.20889312190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007258849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.20889378734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000665441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.20889379468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.20889379506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.20889379510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.20889379506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1282.20889380</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.277720714774e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.849302037519e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.359750058797e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      373664 IEndB=      373664 NGot=   939524096 MDV=   939284379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939284379 LenY=   939166974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.38647293e-01 -2.69259671e+00 8.21290840e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">8 8 8 8 7 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021013356 0.006233350 -0.023993698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018278072 0.033134652 0.022710798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034574272 -0.002080202 -0.018141871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005147999 0.042396511 0.012089587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012062134 -0.028130146 -0.022140462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024158500 -0.051617587 0.015594708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036894871 0.086921531 -0.030182285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009547662 -0.003584134 0.003160257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005302623 -0.002557123 -0.008688208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010103316 0.000782748 0.001447220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005037317 0.000777609 0.011724786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000354758 0.004712890 0.002633570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000804127 -0.005140024 0.006664286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002275926 -0.005947324 0.015189075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009260975 0.000877569 0.008101093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000030178 -0.000452688 0.001809926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000656344 0.003286088 0.004983128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016965246 -0.011502514 0.000003070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000856396 0.000535592 -0.002996100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008317969 -0.024328348 -0.018187073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002749956 0.002772828 0.002798975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006037716 0.000080926 -0.005937685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129729 -0.000612547 -0.001624313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000889334 0.000336127 -0.000396470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006919343 0.003160319 -0.004501176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014589749 0.001813168 0.009497225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019831021 -0.030180229 0.014441420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012914735 0.014531945 -0.004138095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002086894 0.005449351 -0.005371392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001197458 0.001322947 0.008714376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001785033 -0.002461031 -0.009477817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003056465 0.002891693 -0.008121209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003144652 -0.003759230 0.006059245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001671844 -0.003891685 -0.004427717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005605457 -0.005339020 0.002437826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001719131 0.000821609 -0.008316232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003634861 -0.003538692 -0.009282536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000700328 0.004468715 0.002448332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003010732 0.007477441 0.011713256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005083710 -0.004841866 -0.002947100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001818098 -0.000242713 0.007806815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002955189 -0.001000183 -0.008387125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006295210 0.002854597 0.003198195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001291464 -0.005072463 -0.004285428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001065506 0.002284233 0.009142797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003977183 0.004791027 -0.001655184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007068979 -0.000435195 -0.000498963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003044821 -0.006937196 0.002125541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003599984 0.006121574 -0.000730894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007167956 -0.001161088 -0.000115178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003500995 -0.006638094 0.002783557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001934924 -0.002438918 0.008498359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002594967 0.004003851 -0.004094430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002952882 -0.000404665 -0.006121832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002079382 -0.015731515 -0.000930080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000128607 -0.008375564 0.002664668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000916177 -0.010574380 -0.003889917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003040174 0.003921105 0.003845320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003959073 0.000214370 0.015293059</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.086921531</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012723085</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">-1282.24151351120</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24144825777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000065253425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24144364222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004615553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24145284692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009204701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24196450278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000511655855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24196551798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001015203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24192585564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000039662341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24197095922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045103583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24197364466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002685434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24197366083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24197366110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24197366109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24197366109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1282.24197366</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.275918656019e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.768312981306e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.320470190879e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      373664 IEndB=      373664 NGot=   939524096 MDV=   939284379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939284379 LenY=   939166974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="342">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:string" dictRef="x:label" size="342">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V 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>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.275918656019D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT38971.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  1 10:18:53 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="342">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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
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                             rows="342">1.13227 0.85948 0.94187 0.91485 1.27344 1.01614 1.18012 0.46375 0.22437 0.40161 1.13247 0.85917 0.97343 0.85788 1.31446 1.10156 0.97797 0.38639 0.25592 0.30812 1.13226 0.85952 0.94111 0.90361 1.06134 1.35700 1.05372 0.33221 0.53186 0.24908 1.13249 0.85913 0.97412 0.86715 1.33164 1.06923 0.98689 0.41600 0.21207 0.32188 1.15969 0.83027 0.87728 0.78632 1.06079 0.89116 0.96916 0.25685 0.01470 0.16971 1.15938 0.83065 0.89252 0.46124 1.02156 1.02034 1.02298 0.26122 0.07412 0.28266 1.16041 0.82957 0.95307 0.80814 0.95432 0.93911 0.80606 0.22792 0.18626 0.17403 1.17427 0.81386 0.71387 0.63699 0.87704 0.84967 0.91381 0.03334 0.02300 0.10999 1.17427 0.81387 0.71779 0.60225 0.86922 0.85373 0.91202 0.02803 0.03155 0.12849 1.17435 0.81377 0.71706 0.56413 0.84013 0.87771 0.86476 -0.02551 -0.02303 -0.13330 1.17430 0.81381 0.71518 0.67488 0.87370 0.86059 0.89926 0.04328 0.09710 0.17633 1.17437 0.81384 0.71347 0.59217 0.84214 0.86826 0.85704 -0.04858 -0.05849 -0.17615 1.17430 0.81401 0.71932 0.57394 0.86872 0.86677 0.89603 -0.01251 0.00576 0.11174 1.17431 0.81355 0.73308 0.58823 0.92239 0.91014 0.76585 0.04240 -0.01350 -0.07059 1.17422 0.81405 0.71977 0.64091 0.86092 0.90352 0.93011 0.06617 0.19116 0.32787 1.17424 0.81410 0.72082 0.64565 0.88119 0.89306 0.90901 0.08200 0.18939 0.21748 1.17419 0.81394 0.71962 0.71404 0.87280 0.91249 0.92849 0.10777 0.16233 0.28054 1.17435 0.81392 0.73462 0.60354 0.87092 0.85980 0.84697 0.08816 0.10763 0.10391 1.17423 0.81410 0.71910 0.65148 0.87382 0.89280 0.91921 0.10021 0.15054 0.22422 1.17464 0.81362 0.78963 0.38687 0.91926 0.84114 0.69156 0.02563 0.10199 0.13355 1.17424 0.81411 0.71908 0.66249 0.86880 0.90419 0.90923 0.06650 0.17967 0.24134 1.17424 0.81406 0.72220 0.64071 0.87949 0.89806 0.91056 0.14894 0.16152 0.21872 1.17417 0.81419 0.71828 0.75431 0.93858 0.93830 0.85959 0.24687 0.25159 0.15185 1.17417 0.81418 0.71773 0.75877 0.92706 0.93747 0.87181 0.24608 0.27392 0.17064 1.17424 0.81412 0.72329 0.61971 0.87929 0.89642 0.91060 0.12458 0.15140 0.20418 1.17438 0.81406 0.74297 0.50797 0.72483 0.90306 0.94344 0.00076 0.04022 0.23457 1.17456 0.81362 0.79235 0.35382 0.93011 0.85079 0.70829 0.09145 0.08004 0.15350 1.17413 0.81420 0.72776 0.70274 0.88490 0.94107 0.94150 0.17114 0.19136 0.22486 0.51850 0.20931 0.52461 0.20501 0.51380 0.24248 0.52110 0.27457 0.52039 0.23626 0.51676 0.23917 0.52199 0.25430 0.51945 0.26397 0.51302 0.23844 0.50979 0.19195 0.52606 0.24804 0.51893 0.27505 0.52020 0.25935 0.51990 0.27707 0.51566 0.21931 0.51701 0.26372 0.51943 0.27328 0.51060 0.21195 0.51642 0.23509 0.51844 0.26446 0.51187 0.21557 0.51863 0.26022 0.51968 0.26291 0.51977 0.27473 0.51687 0.25782 0.52432 0.24005 0.49741 0.15472 0.50955 0.25602 0.50630 0.20871 0.50849 0.23013 0.49939 0.17813</matrix>
                  </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="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O O N N N C C C 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 H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.407903 -0.167378 -0.421711 -0.170603 -0.015913 -0.026673 -0.038904 -0.145832 -0.131225 0.329922 -0.328445 0.421941 -0.018071 0.134155 -0.628702 -0.526930 -0.686195 -0.203827 -0.519706 0.122113 -0.539648 -0.568505 -0.847729 -0.891846 -0.497824 -0.086261 0.051484 -0.773666 0.272195 0.270382 0.243714 0.204323 0.243349 0.244073 0.223711 0.216574 0.248542 0.298252 0.225902 0.206021 0.220451 0.203025 0.265026 0.219273 0.207287 0.277455 0.248487 0.217098 0.272563 0.221156 0.217406 0.205509 0.225307 0.235635 0.347869 0.234438 0.284992 0.261380 0.322488</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  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">27  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">28  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                           <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>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  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>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="342">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="342">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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="342">1.13235 0.85942 0.94457 0.92954 1.21128 1.01392 1.21298 0.45071 0.24031 0.44137 1.13253 0.85913 0.97519 0.87208 1.30136 1.08538 0.98309 0.39646 0.28217 0.30408 1.13237 0.85942 0.94747 0.91623 1.01104 1.35219 1.06749 0.31951 0.54408 0.28529 1.13255 0.85909 0.97733 0.87734 1.31172 1.06591 0.98433 0.42041 0.20713 0.35397 1.15982 0.83021 0.88377 0.81734 1.06451 0.88716 0.92279 0.29652 0.05703 0.12479 1.15951 0.83067 0.89458 0.51308 1.00153 0.98671 1.01818 0.28905 0.12054 0.19856 1.16055 0.82951 0.96278 0.84702 0.93774 0.88720 0.82298 0.24494 0.18506 0.18702 1.17431 0.81387 0.71361 0.63990 0.87041 0.84119 0.91245 0.01545 0.02570 0.11124 1.17432 0.81388 0.71590 0.63305 0.86378 0.84479 0.90576 0.03475 0.03607 0.14546 1.17441 0.81379 0.71596 0.58363 0.82482 0.86889 0.86095 -0.00624 -0.01108 -0.11362 1.17433 0.81382 0.71452 0.68166 0.87367 0.85226 0.89354 0.03093 0.08776 0.16280 1.17438 0.81383 0.71270 0.59843 0.83857 0.86486 0.85608 -0.04271 -0.04974 -0.15528 1.17434 0.81402 0.71856 0.58623 0.86113 0.86202 0.88805 -0.01208 0.00618 0.10593 1.17448 0.81357 0.73040 0.64657 0.90029 0.89852 0.73065 0.05743 -0.01683 -0.05650 1.17427 0.81409 0.71815 0.65875 0.84618 0.89659 0.92722 0.08521 0.18500 0.28192 1.17428 0.81412 0.71988 0.65955 0.87264 0.88756 0.89976 0.08066 0.18753 0.19883 1.17424 0.81396 0.71878 0.72343 0.86332 0.90589 0.92161 0.10127 0.16058 0.27231 1.17444 0.81393 0.73279 0.61669 0.83367 0.84160 0.86129 0.06958 0.08948 0.13130 1.17427 0.81412 0.71797 0.66654 0.86491 0.88542 0.91458 0.10316 0.14557 0.21426 1.17470 0.81362 0.78905 0.40962 0.90675 0.81655 0.70253 0.02884 0.10564 0.12031 1.17428 0.81412 0.71812 0.67692 0.86049 0.89598 0.90582 0.06449 0.16901 0.23550 1.17428 0.81409 0.72085 0.65313 0.87002 0.89010 0.90767 0.14162 0.15082 0.20764 1.17420 0.81420 0.71723 0.75817 0.93480 0.92888 0.85813 0.25353 0.23491 0.14684 1.17420 0.81420 0.71679 0.76007 0.92137 0.93300 0.86613 0.24031 0.26775 0.16805 1.17428 0.81416 0.72162 0.63857 0.86875 0.89249 0.90369 0.12298 0.15096 0.18528 1.17447 0.81405 0.74138 0.53344 0.69804 0.89275 0.94085 0.00785 0.04771 0.23293 1.17469 0.81368 0.79393 0.38172 0.90275 0.85467 0.67533 0.09087 0.04095 0.16839 1.17417 0.81423 0.72616 0.72112 0.87550 0.94585 0.92553 0.16692 0.21795 0.20696 0.51391 0.21503 0.51821 0.22054 0.50735 0.26834 0.51506 0.29786 0.51502 0.24492 0.51190 0.25221 0.51671 0.26595 0.51353 0.27987 0.50817 0.25269 0.50625 0.19712 0.51877 0.26835 0.51386 0.28545 0.51465 0.27280 0.51417 0.28999 0.51164 0.22584 0.51255 0.27531 0.51352 0.29116 0.50896 0.23243 0.51176 0.23588 0.51421 0.27073 0.50735 0.22189 0.51439 0.27180 0.51480 0.27495 0.51398 0.29049 0.51270 0.26619 0.51929 0.26363 0.48729 0.16710 0.50130 0.26420 0.49985 0.20757 0.50462 0.23659 0.49100 0.18955</matrix>
                  </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="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O O N N N C C C 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 H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.436447 -0.191465 -0.435092 -0.189772 -0.043935 -0.012409 -0.064799 -0.118131 -0.167746 0.288479 -0.285301 0.388885 -0.004369 0.121433 -0.587380 -0.494814 -0.655397 -0.164777 -0.500796 0.132380 -0.514731 -0.530225 -0.820888 -0.861866 -0.472785 -0.083472 0.103027 -0.774406 0.271054 0.261256 0.224312 0.187079 0.240066 0.235892 0.217345 0.206595 0.239134 0.296632 0.212880 0.200687 0.212545 0.195844 0.262517 0.212143 0.195325 0.258604 0.252365 0.215057 0.270762 0.213813 0.210241 0.195528 0.221106 0.217081 0.345609 0.234505 0.292584 0.258795 0.319443</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.34371189e-01 -2.74033778e+00 1.21038220e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6124 -6.9652 3.0765</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.7833</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-188.0254 -172.6128 -172.8296</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.9000 2.5340 -4.2310</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.2028 5.2099 4.9930 -14.9000 2.5340 -4.2310</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">239.3403 -51.9987 9.4018 17.0047 -63.1918 157.3457 -1.8343 -8.8156 -6.0483 -2.6124</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13987.1432 -2189.6992 -1380.6036 -112.1642 -561.2497 -131.4988 24.0426 109.1524 44.9754 -2526.0388 -2463.4819 -652.3070 48.4332 52.6354 -13.6466</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">-1282.2419737</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.972E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.679E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.5855504,3.8733998,3.7121506,-11.0777631,1.8839651,-3.1456348</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H31N3O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6343712 -2.7403378 1.2103822</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.20924647"
                        y3="-2.40415569"
                        z3="-0.67379083">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000025043 -0.000101574 -0.000106104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000052736 0.000061239 0.000046016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000047860 0.000045369 -0.000008062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000101362 0.000114191 -0.000331807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000051436 0.000247797 0.000049816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000226352 -0.000240083 0.000172409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000147160 0.000063795 0.000013191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000066065 0.000019249 0.000169186</array>
                     </property>
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               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000107625</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Aug-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">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H31N3O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.20925"
                        y3="-2.40416"
                        z3="-0.67379"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.86301"
                        y3="2.34383"
                        z3="1.19212"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-7.0880"
                        y3="0.36188"
                        z3="-0.7428"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.13972"
                        y3="1.85084"
                        z3="0.68781"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.1709"
                        y3="-0.08978"
                        z3="-1.54733"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.54888"
                        y3="0.99925"
                        z3="-2.07289"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.86756"
                        y3="1.9110"
                        z3="-2.76392"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.89809"
                        y3="-1.10315"
                        z3="-0.10008"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.57555"
                        y3="-1.14078"
                        z3="0.34695"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.70431"
                        y3="0.08366"
                        z3="0.5180"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.26671"
                        y3="0.22661"
                        z3="-0.03324"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.79591"
                        y3="0.27005"
                        z3="0.32309"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.46748"
                        y3="-0.95361"
                        z3="-0.40711"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.15105"
                        y3="-0.24923"
                        z3="-0.04089"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.79017"
                        y3="-2.34743"
                        z3="0.15149"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.33069"
                        y3="-2.32569"
                        z3="-0.30328"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.0617"
                        y3="1.41219"
                        z3="0.04272"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.24833"
                        y3="-1.78834"
                        z3="0.24252"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.84278"
                        y3="-2.30456"
                        z3="0.00419"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.41479"
                        y3="1.41519"
                        z3="0.46685"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.43691"
                        y3="1.56912"
                        z3="-0.2665"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.01017"
                        y3="-0.94961"
                        z3="-0.27496"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.72581"
                        y3="0.06746"
                        z3="2.07377"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.00889"
                        y3="0.22264"
                        z3="1.86201"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.98292"
                        y3="1.59037"
                        z3="-0.17278"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.61312"
                        y3="0.35242"
                        z3="-0.83847"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.30719"
                        y3="0.60946"
                        z3="0.55138"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.62369"
                        y3="-0.06547"
                        z3="0.88055"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.89773"
                        y3="-0.92843"
                        z3="-1.19701"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.62049"
                        y3="-1.26763"
                        z3="1.44811"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.19311"
                        y3="0.28267"
                        z3="-1.14719"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.24336"
                        y3="-0.8172"
                        z3="-1.49216"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.50784"
                        y3="-2.86503"
                        z3="1.08788"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.70837"
                        y3="-3.07303"
                        z3="-0.67739"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.88295"
                        y3="-3.27917"
                        z3="0.03971"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.18358"
                        y3="-2.28059"
                        z3="-1.40363"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.1140"
                        y3="1.47688"
                        z3="-1.06204"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.56198"
                        y3="2.29323"
                        z3="0.47427"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.61811"
                        y3="-1.91069"
                        z3="1.28228"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.34695"
                        y3="-3.12578"
                        z3="-0.54272"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.01597"
                        y3="-2.49384"
                        z3="1.08241"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.1474"
                        y3="1.65023"
                        z3="-1.33676"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.02269"
                        y3="2.45302"
                        z3="0.24688"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.43663"
                        y3="-1.8122"
                        z3="-0.82248"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.30901"
                        y3="-1.06767"
                        z3="0.78766"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.37682"
                        y3="0.87312"
                        z3="2.45476"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.71825"
                        y3="0.25415"
                        z3="2.48394"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.07678"
                        y3="-0.89327"
                        z3="2.49046"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.59842"
                        y3="1.13542"
                        z3="2.32469"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.07973"
                        y3="0.16251"
                        z3="2.12256"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.51567"
                        y3="-0.6491"
                        z3="2.32759"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.29699"
                        y3="1.63058"
                        z3="0.89131"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.37775"
                        y3="2.50449"
                        z3="-0.65419"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.43642"
                        y3="0.39191"
                        z3="-1.9300"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.19175"
                        y3="-3.38501"
                        z3="-0.53896"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.55344"
                        y3="-0.55891"
                        z3="1.87081"/>
                  <atom elementType="H"
                        id="a57"
                        x3="5.85846"
                        y3="-0.85142"
                        z3="0.14243"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.42333"
                        y3="0.68994"
                        z3="0.93091"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-7.33523"
                        y3="0.39103"
                        z3="0.21738"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a55" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
               </bondArray>
               <formula concise="C 21 H 31 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.24239999999975</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/C21H31N3O4/c1-11(25)21(23-24-22)17(28)9-15-14-5-4-12-8-13(26)6-7-19(12,2)18(14)16(27)10-20(15,21)3/h12-15,17-18,26,28H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,24,23,19,16,25,21,22,15,17,27,13,26,9,8,20,18,11,12,10,14,7,5,6,4,3,2,1/CRV:11.3,16.3,22.1,23.2,24.2,25.1,27.1/rA:59OO1OO1N2N2N1CCCCCCCCCCCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s8;s9;s11;s12;s5s10;s8;s9;s10;s1s14s15;s13s16;s2s11s17;s12;s13;s10;s12;s21;s3s22s25;s4s14;s27;s8;s9;s11;s13;s15;s15;s16;s16;s17;s17;s18;s19;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s1;s28;s28;s28;s3;/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-3134.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=000107625-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000107625</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 16 16 14 14 14 12 12 12 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 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 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="59">0 0 0 0 2 2 2 0 0 0 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 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">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 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">0.000365 0.000096 0.121822 0.022277</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">-5.491791e-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">2889.6821814803</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">796</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">105</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H31N3O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.34031"
                                 y3="2.244755"
                                 z3="0.686442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.849175"
                                 y3="-2.364805"
                                 z3="-1.204062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-7.019957"
                                 y3="-0.249613"
                                 z3="0.763144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.165182"
                                 y3="-1.996201"
                                 z3="-0.709048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.248777"
                                 y3="-0.051001"
                                 z3="1.544134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.601752"
                                 y3="-1.153006"
                                 z3="2.059941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.900113"
                                 y3="-2.077701"
                                 z3="2.74279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.997436"
                                 y3="1.028331"
                                 z3="0.111076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.475963"
                                 y3="1.104952"
                                 z3="-0.331739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.773383"
                                 y3="-0.17247"
                                 z3="-0.518628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.198855"
                                 y3="-0.248467"
                                 z3="0.0393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.729524"
                                 y3="-0.252291"
                                 z3="-0.313322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.369695"
                                 y3="0.981209"
                                 z3="0.428438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.229069"
                                 y3="0.121055"
                                 z3="0.039083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.91855"
                                 y3="2.252821"
                                 z3="-0.132868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.200802"
                                 y3="2.302361"
                                 z3="0.329962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.100187"
                                 y3="-1.488974"
                                 z3="-0.052324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.362629"
                                 y3="1.659615"
                                 z3="-0.23223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.713715"
                                 y3="2.320039"
                                 z3="0.02634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.376987"
                                 y3="-1.453086"
                                 z3="-0.47256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.400122"
                                 y3="-1.540314"
                                 z3="0.267518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.912358"
                                 y3="1.015328"
                                 z3="0.300336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.791455"
                                 y3="-0.144215"
                                 z3="-2.074271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.945083"
                                 y3="-0.187341"
                                 z3="-1.851241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.946424"
                                 y3="-1.523665"
                                 z3="0.177721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.54505"
                                 y3="-0.276355"
                                 z3="0.854983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.362776"
                                 y3="-0.760344"
                                 z3="-0.563107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.694308"
                                 y3="-0.114596"
                                 z3="-0.890337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.995569"
                                 y3="0.84481"
                                 z3="1.206565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.520537"
                                 y3="1.241735"
                                 z3="-1.431727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.123897"
                                 y3="-0.315284"
                                 z3="1.152562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.146258"
                                 y3="0.830691"
                                 z3="1.511763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.646456"
                                 y3="2.784598"
                                 z3="-1.06433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.856255"
                                 y3="2.973455"
                                 z3="0.702015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.73111"
                                 y3="3.247554"
                                 z3="-0.006551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.052122"
                                 y3="2.244857"
                                 z3="1.429524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.15362"
                                 y3="-1.56383"
                                 z3="1.051734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.578083"
                                 y3="-2.378268"
                                 z3="-0.492247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.732694"
                                 y3="1.781449"
                                 z3="-1.271955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.196659"
                                 y3="3.148688"
                                 z3="0.581146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.884947"
                                 y3="2.52213"
                                 z3="-1.049868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.110024"
                                 y3="-1.636992"
                                 z3="1.336332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.00853"
                                 y3="-2.429722"
                                 z3="-0.254021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.316613"
                                 y3="1.883457"
                                 z3="0.855886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.210876"
                                 y3="1.149114"
                                 z3="-0.760503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.421969"
                                 y3="-0.962179"
                                 z3="-2.463429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.778694"
                                 y3="-0.303332"
                                 z3="-2.483264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.164388"
                                 y3="0.811142"
                                 z3="-2.484168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.557804"
                                 y3="-1.105947"
                                 z3="-2.322314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.014798"
                                 y3="-0.099411"
                                 z3="-2.108472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.432187"
                                 y3="0.676034"
                                 z3="-2.311118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.263972"
                                 y3="-1.547715"
                                 z3="-0.885819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.361934"
                                 y3="-2.431898"
                                 z3="0.652829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.366678"
                                 y3="-0.328896"
                                 z3="1.945686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.346061"
                                 y3="3.226803"
                                 z3="0.559531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.633514"
                                 y3="0.388375"
                                 z3="-1.876415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.949715"
                                 y3="0.659507"
                                 z3="-0.146565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.475437"
                                 y3="-0.888559"
                                 z3="-0.948866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.270169"
                                 y3="-0.265063"
                                 z3="-0.196586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a55" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a59" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a52" order="S"/>
                           <bond atomRefs2="a25 a53" order="S"/>
                           <bond atomRefs2="a26 a54" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a56" order="S"/>
                           <bond atomRefs2="a28 a57" order="S"/>
                           <bond atomRefs2="a28 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 31 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.24239999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H31N3O4/c1-11(25)21(23-24-22)17(28)9-15-14-5-4-12-8-13(26)6-7-19(12,2)18(14)16(27)10-20(15,21)3/h12-15,17-18,26,28H,4-10H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,24,23,19,16,25,21,22,15,17,27,13,26,9,8,20,18,11,12,10,14,7,5,6,4,3,2,1/CRV:11.3,16.3,22.1,23.2,24.2,25.1,27.1/rA:59OO1OO1N2N2N1CCCCCCCCCCCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s8;s9;s11;s12;s5s10;s8;s9;s10;s1s14s15;s13s16;s2s11s17;s12;s13;s10;s12;s21;s3s22s25;s4s14;s27;s8;s9;s11;s13;s15;s15;s16;s16;s17;s17;s18;s19;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s1;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4061200 0.0940914 0.0880548</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= 26565 NPrTT= 134067 LenC2= 22534 LenP2D= 69641.</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= 342 RedAO= T EigKep= 6.22D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 320 321 323 323 323 MxSgAt= 59 MxSgA2= 59.</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">-1281.58814456218</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1280.04535272301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.542791839169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1281.26131693298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.215964209963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1279.84102593493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.420290998043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.16100757961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.319981644678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.04011429869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.120893280920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.20590016792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165785869225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24076290546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034862737546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24122302883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000460123371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24150384801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000280819182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24153947022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035622208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24190196691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000362496687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24189174654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010220368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24188971422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002032325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24190150601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011791792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24191516436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013658349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24191605842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000894068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24191608968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24191609059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24191609073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.24191609079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</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">-1282.24191609</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.275918978919e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.768313290811e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.320470214321e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      374236 IEndB=      374236 NGot=   939524096 MDV=   939283807</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939283807 LenY=   939166402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</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= 939523160 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 740000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 3.93D+02 6.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 3.57D+02 3.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 5.12D-01 5.65D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 2.25D-04 1.63D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">101 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 2.16D-08 1.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 1.97D-12 1.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 2.28D-15 2.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.86D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 816 with 180 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 250.00 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">297.621 -1.904 241.586 6.181 -11.152 210.808</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">403.110 -17.788 511.199 33.504 -49.641 431.414</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">PT16999S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Aug  1 11:30:30 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-18.78314 -18.77961 -18.76007 -18.74927 -14.16157 -14.07872 -14.06532 -10.01278 -9.99298 -9.98412 -9.98084 -9.94335 -9.94156 -9.92083 -9.91932 -9.91723 -9.91675 -9.91673 -9.90966 -9.90608 -9.90421 -9.90393 -9.90266 -9.89721 -9.89076 -9.88911 -9.88660 -9.87792 -1.04848 -0.97692 -0.95603 -0.95440 -0.91599 -0.90829 -0.81116 -0.78075 -0.74190 -0.72200 -0.70646 -0.70165 -0.68213 -0.66404 -0.66058 -0.64193 -0.63065 -0.61260 -0.57396 -0.56762 -0.55384 -0.54813 -0.54482 -0.52069 -0.51145 -0.48398 -0.47912 -0.47368 -0.46357 -0.45287 -0.45218 -0.44101 -0.43547 -0.43057 -0.42180 -0.41841 -0.41234 -0.40802 -0.40175 -0.39971 -0.39253 -0.39163 -0.38556 -0.38226 -0.37509 -0.37079 -0.36804 -0.36128 -0.35934 -0.35831 -0.35238 -0.34860 -0.34391 -0.33601 -0.33010 -0.32883 -0.32511 -0.31869 -0.31590 -0.31409 -0.31347 -0.30330 -0.30138 -0.29811 -0.29270 -0.28743 -0.28011 -0.27404 -0.26991 -0.26810 -0.25601 -0.25167 -0.23858 -0.22964 -0.21607 -0.20829 -0.19613</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="237">-0.10018 -0.07829 -0.07292 -0.04627 0.01060 0.04467 0.04607 0.05700 0.06463 0.06666 0.06981 0.08100 0.08418 0.08735 0.09054 0.09940 0.10399 0.10546 0.10622 0.11047 0.11226 0.11971 0.12269 0.12925 0.13190 0.13576 0.13811 0.14311 0.14761 0.14976 0.15303 0.15436 0.15709 0.16241 0.16588 0.16918 0.17013 0.17184 0.17748 0.18061 0.18369 0.18568 0.18816 0.19355 0.19650 0.19908 0.20268 0.20438 0.21129 0.21423 0.21755 0.22011 0.22335 0.23083 0.23186 0.23982 0.24306 0.24499 0.24648 0.25820 0.26088 0.27035 0.27111 0.27886 0.28531 0.29093 0.29306 0.29655 0.30578 0.30987 0.31373 0.32819 0.32954 0.33850 0.34044 0.34328 0.34625 0.34909 0.35486 0.35873 0.36164 0.37085 0.37498 0.38842 0.39208 0.40159 0.40343 0.40555 0.40941 0.41650 0.42796 0.43349 0.44537 0.44971 0.45203 0.45783 0.45941 0.46493 0.46917 0.48163 0.48411 0.48719 0.49275 0.49893 0.50305 0.51162 0.51298 0.51832 0.52570 0.52939 0.53418 0.53874 0.54540 0.54869 0.55929 0.56548 0.57491 0.58984 0.59289 0.59910 0.61107 0.61484 0.62015 0.62820 0.63559 0.64001 0.65442 0.66325 0.69022 0.69773 0.71332 0.72603 0.73677 0.75564 0.76806 0.77311 0.80283 0.80709 0.81675 0.82455 0.83419 0.84877 0.85585 0.86648 0.86803 0.88381 0.88777 0.89361 0.90544 0.91249 0.92779 0.93302 0.95012 0.95983 0.96680 0.97407 0.97799 0.98557 0.99123 1.01258 1.02027 1.03163 1.03801 1.04956 1.06073 1.07289 1.07865 1.08942 1.09420 1.10680 1.11382 1.11805 1.13179 1.14156 1.15052 1.16010 1.16980 1.17641 1.18406 1.18525 1.20040 1.20371 1.21371 1.22590 1.23420 1.24399 1.25192 1.25899 1.27153 1.27855 1.31686 1.32314 1.33652 1.34780 1.35319 1.38569 1.41608 1.43307 1.44270 1.47383 1.50503 1.53501 1.55355 1.61239 1.67522 1.74342 1.75354 1.78283 1.79920 22.39064 22.48567 22.51927 22.55084 22.57212 22.58663 22.60118 22.61966 22.63251 22.64207 22.65960 22.66832 22.67453 22.68075 22.69175 22.70268 22.70672 22.72014 22.74176 22.76720 22.79248 31.18009 31.50640 31.54588 41.52615 41.54055 41.55289 41.56413</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O O N N N C C C 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 H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.436458 -0.191500 -0.435091 -0.189771 -0.043916 -0.012386 -0.064805 -0.118099 -0.167464 0.288517 -0.285550 0.389012 -0.004359 0.121315 -0.587430 -0.494983 -0.655382 -0.164599 -0.500640 0.132474 -0.514692 -0.530195 -0.820898 -0.861929 -0.472862 -0.083460 0.103060 -0.774443 0.271021 0.261175 0.224301 0.187037 0.240071 0.235897 0.217366 0.206603 0.239122 0.296638 0.212840 0.200658 0.212505 0.195834 0.262497 0.212135 0.195317 0.258609 0.252352 0.215055 0.270756 0.213818 0.210230 0.195544 0.221117 0.217080 0.345608 0.234509 0.292593 0.258800 0.319444</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="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O N N N C C C 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="28">-0.090850 -0.191500 -0.115647 -0.189771 -0.043916 -0.012386 -0.064805 0.152922 0.093710 0.288517 -0.061249 0.389012 0.182677 0.121315 -0.111462 -0.071014 -0.119623 0.048242 -0.087477 0.132474 -0.056362 -0.122743 -0.094882 -0.167125 -0.056201 0.133620 0.103060 0.011460</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.97002975e-01 2.73392587e+00 -1.19006080e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.97620538e+02 -1.90424658e+00 2.41585644e+02 6.18109941e+00 -1.11522153e+01 2.10808343e+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">-23.4789 -12.2472 -5.5549 -0.0009 -0.0006 0.0005 10.0287 20.4000 31.8753</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">-23.2456 20.0164 31.7635 50.3762 86.3544 87.6889 91.3792 113.2068 117.1176 135.3042 148.8868 159.7747 163.5899 177.6279 185.0041 197.0366 199.3008 216.2926 219.8007 230.7872 248.1991 259.5858 260.8927 270.3861 285.5830 290.5555 302.1336 316.9450 328.1510 340.7952 360.4764 364.2982 376.3446 392.8535 402.3971 423.9336 440.4273 450.3876 462.8564 468.2230 482.6569 485.0528 514.5654 526.1499 537.9632 555.1245 567.1360 594.4566 618.6297 626.6769 647.3661 672.9665 708.8162 731.2097 789.9844 796.5724 803.1815 830.0697 860.7950 871.5729 884.5794 899.6454 907.3577 918.3881 923.2344 937.9226 948.5200 952.9594 970.6444 975.4750 982.2286 999.1728 1008.9881 1016.8517 1022.4300 1027.6942 1042.0657 1047.7261 1061.0541 1072.5280 1078.5978 1079.3869 1100.0743 1108.5375 1116.5644 1125.2415 1136.4803 1141.4263 1143.8189 1157.1776 1168.6782 1178.6466 1184.3476 1197.9185 1207.1772 1215.7442 1220.8602 1226.1203 1233.9684 1246.7142 1249.4141 1252.7240 1262.1449 1271.5621 1278.7867 1281.8673 1286.5143 1308.4852 1310.9223 1313.4171 1319.3512 1327.7415 1338.1511 1340.1067 1344.4404 1350.2002 1351.4419 1356.5278 1362.8722 1372.4358 1375.7350 1378.6994 1387.4942 1398.5259 1444.8958 1448.7761 1449.6099 1458.9840 1462.2055 1462.9335 1464.7298 1473.3607 1478.6191 1480.4386 1487.9668 1489.2952 1497.9859 1610.3282 1616.6944 2028.8234 2897.0052 2904.4513 2951.6684 2952.2037 2957.3499 2961.2820 2965.7054 2969.6335 2974.7129 2977.4282 2983.3774 2991.2763 2992.5827 2995.3337 2995.8048 3015.5556 3018.6314 3030.2831 3035.8249 3048.5959 3061.3469 3067.4006 3068.6791 3074.5206 3080.8429 3088.7119 3095.9708 3099.1248 3124.2696 3541.4500 3568.7518</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">3.9935 10.6244 6.5550 4.8112 3.8534 4.7449 3.3763 6.8963 6.7474 2.3546 2.2726 1.1488 1.7660 3.4113 1.5304 1.1670 3.7117 2.2651 4.7729 2.5377 1.9414 3.1984 3.6384 2.6224 1.9244 2.9351 3.2285 4.0088 2.9328 3.8514 2.7472 3.2943 3.8344 3.6523 3.8412 2.9505 2.7233 2.1238 10.9589 3.8925 2.8074 3.8703 2.3491 2.9011 4.5003 3.2814 3.5432 3.0574 3.2997 2.9709 3.9694 4.2180 3.9634 3.0408 2.0910 2.9319 2.0007 2.6409 2.8702 2.0715 1.9691 2.7702 2.8727 2.3758 2.6453 1.9219 1.9369 1.8948 2.1434 2.3836 2.0748 2.0561 2.2800 1.9516 2.0399 2.2283 2.0774 3.1785 2.1487 2.9492 2.2181 2.5127 1.9340 2.0435 2.1463 1.5106 2.0817 1.8793 1.5635 1.8255 1.6388 1.8964 1.9363 2.1961 2.9485 1.5486 1.6265 1.9044 1.4833 4.9721 1.7137 1.6000 1.5724 1.4056 1.5057 1.4298 1.4190 1.3330 1.3424 1.5726 1.2746 1.3801 1.4236 1.4123 1.3670 1.4845 1.4419 1.4002 1.5015 1.2903 1.1973 1.3540 1.2321 1.1913 1.0638 1.0827 1.0734 1.0838 1.0848 1.0833 1.0827 1.0835 1.0555 1.0948 1.0599 1.0578 1.0580 8.4585 9.1208 13.9502 1.0798 1.0807 1.0638 1.0685 1.0815 1.0798 1.0624 1.0642 1.0614 1.0407 1.0802 1.0427 1.0399 1.0568 1.0629 1.0867 1.0955 1.1006 1.0984 1.0975 1.1022 1.0913 1.0926 1.0967 1.0981 1.0991 1.0988 1.0977 1.1023 1.0658 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="171">0.0013 0.0025 0.0039 0.0072 0.0169 0.0215 0.0166 0.0521 0.0545 0.0254 0.0297 0.0173 0.0278 0.0634 0.0309 0.0267 0.0869 0.0624 0.1359 0.0796 0.0705 0.1270 0.1459 0.1130 0.0925 0.1460 0.1736 0.2373 0.1861 0.2635 0.2103 0.2576 0.3200 0.3321 0.3665 0.3124 0.3112 0.2538 1.3833 0.5028 0.3853 0.5365 0.3665 0.4732 0.7674 0.5958 0.6715 0.6366 0.7440 0.6874 0.9801 1.1255 1.1732 0.9579 0.7689 1.0961 0.7604 1.0721 1.2530 0.9272 0.9078 1.3210 1.3935 1.1806 1.3284 0.9961 1.0267 1.0138 1.1898 1.3363 1.1794 1.2094 1.3676 1.1889 1.2564 1.3866 1.3291 2.0557 1.4253 1.9988 1.5203 1.7248 1.3790 1.4795 1.5765 1.1269 1.5841 1.4426 1.2052 1.4402 1.3188 1.5522 1.6002 1.8567 2.5316 1.3486 1.4283 1.6869 1.3307 4.5533 1.5762 1.4794 1.4758 1.3390 1.4508 1.3842 1.3838 1.3447 1.3593 1.5983 1.3072 1.4334 1.5019 1.4944 1.4558 1.5945 1.5516 1.5181 1.6432 1.4320 1.3351 1.5164 1.3975 1.3728 1.3085 1.3389 1.3290 1.3592 1.3666 1.3660 1.3686 1.3858 1.3597 1.4137 1.3826 1.3824 1.3988 12.9233 14.0456 33.8313 5.3393 5.3713 5.4604 5.4867 5.5731 5.5789 5.5052 5.5296 5.5335 5.4358 5.6648 5.4972 5.4870 5.5864 5.6203 5.8222 5.8813 5.9546 5.9642 6.0098 6.0861 6.0497 6.0618 6.1078 6.1409 6.1778 6.2050 6.2118 6.3392 7.8760 8.0016</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="171">3.2672 0.6954 0.2954 0.2067 2.1503 1.2254 2.1142 8.0608 0.9154 2.3673 1.7908 4.1993 0.7493 10.1978 4.1797 113.0273 5.8815 7.7010 0.1910 4.9955 10.6925 5.0891 3.2905 6.4371 55.3591 2.9634 1.7525 2.3260 34.6895 3.7084 0.1420 8.1999 0.6368 4.7407 1.6572 5.8999 3.6150 2.6119 5.2403 0.7769 5.2628 0.1697 6.0277 5.1446 3.5131 12.1751 8.9441 6.1549 9.0774 11.5467 7.4323 5.9627 3.7025 1.1583 1.7275 2.2112 3.7987 17.9301 1.8603 6.6523 8.8789 51.0613 7.2826 13.4743 11.9413 10.0210 11.8912 22.5614 22.2908 2.2262 4.1708 49.6331 45.4394 3.4521 18.0635 0.8616 6.1948 18.2790 4.5420 52.8321 16.1017 1.3351 5.7300 51.2060 0.8332 11.1247 5.5455 20.2640 4.5306 1.6903 17.5659 7.8195 4.4734 6.9346 81.7123 12.4069 10.7191 38.7230 6.4534 58.5487 26.9853 5.3807 35.4547 14.8562 5.6419 3.2536 11.0670 0.9990 28.3780 8.8677 3.7331 4.3353 2.2205 2.3341 4.1063 0.7747 3.2704 8.0391 6.8591 41.5519 40.0107 26.2182 38.6279 33.1814 23.7086 20.7013 13.5742 7.4008 7.5675 4.3540 8.7353 20.2802 3.4657 8.5674 5.5763 1.9482 13.1318 104.4083 91.7897 384.3596 2.1139 27.2694 17.9097 32.8296 30.6190 1.6224 8.6442 36.1641 51.7512 5.9730 11.9014 9.0798 36.9312 38.1733 13.1952 12.1145 49.5650 30.3804 58.7511 77.7691 22.4440 8.2657 10.3468 54.8642 25.9409 11.5625 8.4488 5.3147 5.0513 7.4028 10.8903</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="59">8 8 8 8 7 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1</array>
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                        z3="0.466851"/>
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                        x3="-5.010171"
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                        x3="-4.982922"
                        y3="1.590371"
                        z3="-0.172777"/>
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                        x3="-5.613122"
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                        z3="-0.838469"/>
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                        x3="4.307186"
                        y3="0.609459"
                        z3="0.551376"/>
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                        id="a28"
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                        y3="-0.065466"
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                        z3="-1.062035"/>
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                        id="a52"
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                        x3="-5.436424"
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                        z3="-1.929995"/>
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                        x3="4.191745"
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                        id="a56"
                        x3="5.553436"
                        y3="-0.558906"
                        z3="1.870805"/>
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                        id="a57"
                        x3="5.858458"
                        y3="-0.851424"
                        z3="0.142432"/>
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                        id="a58"
                        x3="6.42333"
                        y3="0.689941"
                        z3="0.930907"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-7.335227"
                        y3="0.391034"
                        z3="0.217382"/>
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               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a55" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a59" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a52" order="S"/>
                  <bond atomRefs2="a25 a53" order="S"/>
                  <bond atomRefs2="a26 a54" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.24239999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H31N3O4/c1-11(25)21(23-24-22)17(28)9-15-14-5-4-12-8-13(26)6-7-19(12,2)18(14)16(27)10-20(15,21)3/h12-15,17-18,26,28H,4-10H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,24,23,19,16,25,21,22,15,17,27,13,26,9,8,20,18,11,12,10,14,7,5,6,4,3,2,1/CRV:11.3,16.3,22.1,23.2,24.2,25.1,27.1/rA:59OO1OO1N2N2N1CCCCCCCCCCCCC3CCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s8;s8;s9;s11;s12;s5s10;s8;s9;s10;s1s14s15;s13s16;s2s11s17;s12;s13;s10;s12;s21;s3s22s25;s4s14;s27;s8;s9;s11;s13;s15;s15;s16;s16;s17;s17;s18;s19;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s1;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
