<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000053068</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-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="-0.1845"
                        y3="2.6581"
                        z3="-0.2279"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.8339"
                        y3="2.9600"
                        z3="-0.2070"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.1494"
                        y3="0.9424"
                        z3="1.1570"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.2234"
                        y3="-0.7406"
                        z3="-0.0843"/>
                  <atom elementType="O" id="a5" x3="4.2708" y3="1.7524" z3="0.6780"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.6165"
                        y3="-3.3507"
                        z3="-0.3083"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6527"
                        y3="-2.2933"
                        z3="0.0942"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2362"
                        y3="-0.8804"
                        z3="-0.0147"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.6451"
                        y3="-2.3614"
                        z3="-0.7424"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6322"
                        y3="-0.6927"
                        z3="-0.0361"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.8918"
                        y3="-3.1613"
                        z3="0.4011"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.3609"
                        y3="0.2356"
                        z3="-0.0286"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.5640"
                        y3="-1.8721"
                        z3="-0.0619"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6068"
                        y3="-1.2583"
                        z3="-0.3604"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.1033"
                        y3="0.0135"
                        z3="-0.0115"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.1608"
                        y3="0.6000"
                        z3="-0.1019"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.9299"
                        y3="1.5203"
                        z3="-0.0925"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.1104"
                        y3="-4.6988"
                        z3="-0.0295"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.3131"
                        y3="1.7005"
                        z3="-0.1266"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.9894"
                        y3="-1.4966"
                        z3="-0.3961"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.0312"
                        y3="1.0101"
                        z3="0.3402"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.6399"
                        y3="0.8243"
                        z3="-0.1636"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.8856"
                        y3="-0.4889"
                        z3="-0.0543"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.4067"
                        y3="0.7614"
                        z3="0.3192"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.0865"
                        y3="3.0953"
                        z3="-1.5559"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.5316"
                        y3="3.8526"
                        z3="0.8617"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.8168"
                        y3="-1.2394"
                        z3="1.1132"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.7420"
                        y3="2.6079"
                        z3="-0.3610"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.3966"
                        y3="-2.4318"
                        z3="1.1562"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.4251"
                        y3="-2.2706"
                        z3="-1.8145"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.1455"
                        y3="-3.3231"
                        z3="-0.5860"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.7342"
                        y3="-3.1428"
                        z3="1.4884"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.5792"
                        y3="-3.9901"
                        z3="0.1895"/>
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                        id="a34"
                        x3="-4.4243"
                        y3="-1.7050"
                        z3="0.5960"/>
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                        id="a35"
                        x3="-3.9333"
                        y3="-2.0029"
                        z3="-1.0871"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.8288"
                        y3="-4.8257"
                        z3="1.0219"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.2481"
                        y3="-4.9409"
                        z3="-0.6574"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.8682"
                        y3="-5.4530"
                        z3="-0.2727"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.3657"
                        y3="-2.4745"
                        z3="-0.6876"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.7260"
                        y3="1.9857"
                        z3="0.7023"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.8855"
                        y3="1.7397"
                        z3="-0.7135"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.1678"
                        y3="0.0202"
                        z3="-0.6856"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.1070"
                        y3="1.0929"
                        z3="1.0815"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.5325"
                        y3="2.2930"
                        z3="-2.1527"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.7977"
                        y3="3.9245"
                        z3="-1.5034"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.8275"
                        y3="3.4532"
                        z3="-2.0393"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.2635"
                        y3="3.3256"
                        z3="1.7843"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.4245"
                        y3="4.4527"
                        z3="1.0611"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.7280"
                        y3="4.5328"
                        z3="0.5661"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.8857"
                        y3="-1.3817"
                        z3="0.9322"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.3764"
                        y3="-2.2036"
                        z3="1.3863"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.6926"
                        y3="-0.5238"
                        z3="1.9322"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.9067"
                        y3="3.1386"
                        z3="-0.8288"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.2914"
                        y3="2.0339"
                        z3="-1.1138"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.4198"
                        y3="3.3431"
                        z3="0.0814"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
               </bondArray>
               <formula concise="C 22 H 27 N 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.2390999999997</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/C22H27NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-10,16,24H,6-8,11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,27,28,26,25,13,11,9,20,21,22,14,10,15,16,7,23,24,8,12,19,17,6,3,4,5,2,1/CRV:9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:55OOOOONCC3CC3CC3CC3C3C3C3CC3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s6;s8;s10s11;s9;s12s14;s10;s1s12;s6;s2s16s17;s14;s15;s3s16;s4s20;s5s21s23;s1;s2;s4;s5;s7;s9;s9;s11;s11;s13;s13;s18;s18;s18;s20;s21;s22;s22;s3;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/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-31327.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=000053068.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000053068</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 16 16 16 14 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 2 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 20 20 21 21 22 22 23 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">17 25 19 26 22 43 23 27 24 28 7 11 18 8 9 29 10 12 14 30 31 13 16 13 32 33 15 17 34 35 15 20 21 19 22 19 36 37 38 23 39 24 40 41 42 24 44 45 46 47 48 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.3669 1.4241 1.3653 1.4249 1.4204 0.9723 1.3616 1.4265 1.3629 1.426 1.4863 1.4716 1.4667 1.5325 1.5456 1.1012 1.4087 1.4184 1.5125 1.0982 1.0953 1.5033 1.3981 1.5259 1.0988 1.0974 1.481 1.4065 1.0958 1.0975 1.4116 1.4034 1.4064 1.3894 1.4973 1.3953 1.0958 1.0938 1.0965 1.3912 1.0876 1.398 1.0845 1.0957 1.0944 1.39 1.0949 1.0937 1.0941 1.0958 1.0941 1.0935 1.0934 1.0946 1.0947 1.0946 1.0945 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">17 19 22 23 24 7 7 11 6 6 6 8 8 9 7 7 10 7 7 7 14 14 30 8 8 13 6 6 6 13 13 32 8 8 15 10 10 10 11 11 34 9 9 15 12 12 14 10 10 19 1 1 12 6 6 6 36 36 37 2 2 16 14 14 23 15 15 24 3 3 3 16 16 41 4 4 20 5 5 21 1 1 1 44 44 45 2 2 2 47 47 48 4 4 4 50 50 51 5 5 5 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">25 26 43 27 28 11 18 18 8 9 29 9 29 29 10 12 12 14 30 31 30 31 31 13 16 16 13 32 33 32 33 33 15 17 17 11 34 35 34 35 35 15 20 20 14 21 21 19 22 22 12 19 19 36 37 38 37 38 38 16 17 17 23 39 39 24 40 40 16 41 42 41 42 42 20 24 24 21 23 23 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">116.8504 116.9237 107.095 117.0553 116.9952 109.8684 112.2516 109.008 112.94 111.5045 108.8145 108.7757 105.845 108.7354 120.0812 119.4151 120.4346 111.4113 110.8894 110.1823 108.2785 108.2888 107.6686 120.6616 119.905 119.3551 110.1359 110.7865 110.6527 110.4393 107.6773 107.0595 119.4713 117.9994 122.5096 112.6183 110.8961 108.5481 107.0084 109.3286 108.3496 119.5191 119.7447 120.7069 119.0042 123.2912 117.7045 120.1665 120.9257 118.9036 122.9683 115.509 121.3394 112.1781 111.4902 110.5841 108.8176 108.105 105.3834 119.9352 119.9157 120.14 120.3568 120.0228 119.6198 121.2891 122.365 116.2295 109.1771 108.4652 109.3613 111.5458 112.7114 105.4455 119.5786 120.7109 119.71 119.3747 120.421 120.2024 111.152 108.1638 110.6978 108.4721 109.8253 108.4466 112.4648 107.8866 110.049 108.0588 110.3003 107.9272 108.2521 110.4921 110.6273 108.6612 108.6535 110.0912 110.4929 110.6323 108.265 110.0813 108.6596 108.6464</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">25 25 17 17 17 26 26 19 19 19 43 43 43 27 27 23 23 23 28 28 24 24 24 11 11 11 18 18 18 7 7 7 18 18 18 7 7 7 11 11 11 6 6 9 9 29 29 6 6 6 8 8 8 29 29 29 7 7 12 12 7 7 10 10 7 7 30 30 31 31 8 8 8 16 16 16 8 8 13 13 6 6 6 32 32 32 33 33 33 8 8 17 17 8 8 15 15 9 9 20 20 9 9 15 15 12 12 14 14 10 10 22 22 10 10 10 19 19 19 1 1 12 12 14 14 39 39 15 15 40 40 4 4 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">17 17 25 25 25 19 19 26 26 26 22 22 22 23 23 27 27 27 24 24 28 28 28 7 7 7 7 7 7 11 11 11 11 11 11 18 18 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 15 15 15 15 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">12 19 44 45 46 16 17 47 48 49 16 41 42 20 24 50 51 52 21 23 53 54 55 8 9 29 8 9 29 13 32 33 13 32 33 36 37 38 36 37 38 10 12 10 12 10 12 14 30 31 14 30 31 14 30 31 13 16 13 16 15 17 15 17 15 20 15 20 15 20 11 34 35 11 34 35 19 22 19 22 10 34 35 10 34 35 10 34 35 14 21 14 21 1 19 1 19 12 21 12 21 23 39 23 39 24 40 24 40 2 17 2 17 3 41 42 3 41 42 2 16 2 16 4 24 4 24 5 23 5 23 5 21 5 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">90.0003 -85.1337 -53.341 -172.3199 68.998 120.0024 -61.0929 -22.7967 -141.8704 100.6079 179.6122 57.8725 -56.6434 -89.735 89.9984 -179.5558 61.567 -60.6088 -90.4937 90.0127 61.1524 -61.0148 -179.9639 -50.848 -173.696 66.3729 -172.3167 64.8353 -55.0958 66.6305 -55.8509 -174.4331 -169.9785 67.54 -51.0421 55.3712 -66.9625 176.1396 -66.5889 171.0775 54.1796 20.3195 -162.6919 144.6739 -38.3375 -98.6378 78.3508 178.2482 57.5682 -61.5361 53.0492 -67.6308 173.2649 -61.774 177.546 58.4416 -4.8324 178.406 178.21 1.4485 3.2845 -178.2888 -179.7377 -1.3111 -36.3074 145.6488 85.8921 -92.1516 -157.6328 24.3235 19.1994 139.0842 -101.9989 -164.0215 -44.1367 74.7803 -0.9369 178.3144 -177.7409 1.5104 -49.7206 -171.8282 71.0315 72.9652 -49.1424 -166.2827 -170.4601 67.4323 -49.708 17.8184 -162.0268 -160.5343 19.6206 -174.163 0.6945 4.2128 179.0702 0.004 179.8578 178.0285 -2.1177 179.6509 -0.635 1.6308 -178.6551 -178.8504 5.2213 1.3026 -174.6257 179.2187 0.3165 -0.0476 -178.9498 89.994 -150.1482 -31.7463 -90.7454 29.1124 147.5143 -3.8863 175.0161 -179.1067 -0.2043 179.4843 -0.2518 -0.2309 -179.967 -179.4707 0.0241 -3.3042 176.1905 -0.8132 179.6974 178.9198 -0.5696</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">307</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 24753 NPrTT= 125919 LenC2= 20869 LenP2D= 63572.</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= 334 RedAO= T EigKep= 8.24D-05 NBF= 334</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334</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 16 out of a maximum of 307</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="159">0.00119 0.00415 0.00627 0.00798 0.00816 0.00914 0.01055 0.01093 0.01220 0.01343 0.01353 0.01399 0.01420 0.01463 0.01530 0.01628 0.01656 0.01735 0.01852 0.01995 0.02090 0.02100 0.02119 0.02171 0.02178 0.02183 0.02217 0.02269 0.02284 0.02318 0.02688 0.03306 0.03434 0.03948 0.04338 0.04558 0.05247 0.05604 0.05840 0.06132 0.06530 0.06750 0.07023 0.07428 0.07475 0.08627 0.08796 0.09010 0.09190 0.09464 0.10177 0.10206 0.10230 0.10286 0.10705 0.10720 0.10772 0.10791 0.11290 0.11517 0.13809 0.13987 0.15445 0.15737 0.15859 0.15917 0.15958 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16008 0.16012 0.16040 0.16116 0.16138 0.16230 0.16237 0.16436 0.18172 0.20774 0.21119 0.21508 0.22146 0.23141 0.23532 0.23945 0.24131 0.24688 0.24847 0.24912 0.24990 0.25014 0.25020 0.25115 0.25351 0.26503 0.26800 0.27681 0.29047 0.29367 0.30672 0.31057 0.32418 0.32816 0.33378 0.33629 0.33843 0.33872 0.33972 0.33982 0.34058 0.34100 0.34119 0.34146 0.34167 0.34213 0.34237 0.34273 0.34283 0.34295 0.34305 0.34319 0.34340 0.34366 0.34392 0.34418 0.34442 0.34611 0.34892 0.35086 0.35178 0.36008 0.36102 0.36593 0.37011 0.38740 0.40679 0.41316 0.41513 0.41786 0.41972 0.42216 0.42794 0.44186 0.45268 0.45488 0.46102 0.47356 0.48551 0.49059 0.49494 0.50671 0.51645 0.52815 0.53121 0.53491</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.09891744D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="297">2.67648 2.79959 2.68278 2.80238 2.82217 1.87555 2.67225 2.80099 2.68357 2.79738 2.80842 2.80248 2.79460 2.90266 2.92331 2.12995 2.67207 2.71553 2.86594 2.09525 2.08384 2.87398 2.69203 2.89695 2.11821 2.08868 2.81723 2.68984 2.08938 2.09471 2.70345 2.66305 2.68593 2.66729 2.85143 2.68235 2.11662 2.08318 2.08633 2.66588 2.06995 2.65936 2.06110 2.08847 2.09568 2.68946 2.09101 2.08074 2.08630 2.09065 2.08101 2.08834 2.08015 2.09140 2.08724 2.09194 2.08963 2.08050 1.99915 1.97200 1.88665 2.00585 1.98723 1.93360 1.96400 1.94184 1.96754 1.95427 1.91278 1.88314 1.87296 1.86878 2.11992 2.04789 2.11537 1.90147 1.88496 1.93981 1.94831 1.91343 1.87604 2.09838 2.09905 2.08559 1.91862 1.94668 1.89177 1.91647 1.91675 1.87278 2.07724 2.05701 2.14865 1.94768 1.91289 1.91411 1.91506 1.89414 1.87857 2.07096 2.11635 2.09522 2.06070 2.15721 2.06528 2.07366 2.12611 2.08337 2.10903 2.06917 2.10457 1.97317 1.93775 1.90199 1.88651 1.88660 1.87466 2.08328 2.08302 2.11652 2.11706 2.10642 2.05952 2.11724 2.10219 2.06364 1.88214 1.91922 1.91143 1.90796 1.93178 1.91115 2.06459 2.14195 2.07613 2.06400 2.12348 2.09513 1.92149 1.84041 1.92375 1.91892 1.92897 1.92852 1.91573 1.84510 1.92340 1.92532 1.92807 1.92464 1.83926 1.91843 1.93803 1.91821 1.93299 1.91575 1.92252 1.93786 1.84261 1.91422 1.91757 1.92809 1.95217 -1.21999 -1.09330 3.12078 1.03913 1.79694 -1.37339 -1.07728 3.12955 1.04998 3.10908 1.03006 -1.07078 -2.09235 1.08374 -3.08366 1.13345 -0.98976 -1.99708 1.18086 1.09497 -1.02898 -3.11893 -0.81618 -2.94356 1.26856 -3.00245 1.15335 -0.91771 1.17770 -0.95235 -3.01034 -2.90678 1.24635 -0.81164 0.99732 -1.12630 3.09551 -1.18446 2.97511 0.91374 0.22571 -2.91596 2.39278 -0.74889 -1.88195 1.25956 -3.04944 1.11455 -0.93927 1.05870 -1.06050 -3.11432 -0.95251 -3.07170 1.15766 0.02127 -3.14005 -3.12024 0.00162 0.02093 3.13719 -3.12074 -0.00447 -0.69655 2.40620 1.38357 -1.79686 -2.82281 0.27994 0.30952 2.43450 -1.78996 -2.81250 -0.68752 1.37121 -0.00881 -3.14047 3.11320 -0.01846 -0.89378 -3.01750 1.21738 1.25413 -0.86960 -2.91790 -2.97369 1.18577 -0.86253 0.40829 -2.73570 -2.70657 0.43262 3.12512 0.01471 -0.04291 3.12987 -0.04107 3.10280 3.13888 -0.00044 -3.09921 0.02119 0.00301 3.12341 -3.12723 -0.00263 0.01195 3.13655 3.13157 0.01928 -0.01971 -3.13200 1.39291 -2.80409 -0.69760 -1.73870 0.34749 2.45398 0.03717 -3.13372 -3.13490 -0.02261 -3.12499 -0.01656 0.03724 -3.13752 -3.13171 -0.02585 0.02652 3.13238 -0.04395 3.13463 3.13235 0.02774</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000089 0.000013 0.004925 0.000840</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.111358e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 20 20 21 21 22 22 23 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">17 25 19 26 22 43 23 27 24 28 7 11 18 8 9 29 10 12 14 30 31 13 16 13 32 33 15 17 34 35 15 20 21 19 22 19 36 37 38 23 39 24 40 41 42 24 44 45 46 47 48 49 50 51 52 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4163 1.4816 1.4196 1.483 1.4935 0.9925 1.414 1.4824 1.42 1.4804 1.4861 1.483 1.4788 1.5361 1.547 1.1271 1.414 1.437 1.5166 1.1087 1.1027 1.5208 1.4246 1.533 1.1209 1.1053 1.4909 1.4234 1.1057 1.1085 1.4305 1.4093 1.4213 1.4114 1.5089 1.4195 1.12 1.1024 1.104 1.4107 1.0954 1.4073 1.0907 1.1052 1.109 1.4232 1.1065 1.1011 1.104 1.1063 1.1012 1.1051 1.1008 1.1067 1.1045 1.107 1.1058 1.101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">17 19 22 23 24 7 7 11 6 6 6 8 8 9 7 7 10 7 7 7 14 14 30 8 8 13 6 6 6 13 13 32 8 8 15 10 10 10 11 11 34 9 9 15 12 12 14 10 10 19 1 1 12 6 6 6 36 36 37 2 2 16 14 14 23 15 15 24 3 3 3 16 16 41 4 4 20 5 5 21 1 1 1 44 44 45 2 2 2 47 47 48 4 4 4 50 50 51 5 5 5 53 53 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">25 26 43 27 28 11 18 18 8 9 29 9 29 29 10 12 12 14 30 31 30 31 31 13 16 16 13 32 33 32 33 33 15 17 17 11 34 35 34 35 35 15 20 20 14 21 21 19 22 22 12 19 19 36 37 38 37 38 38 16 17 17 23 39 39 24 40 40 16 41 42 41 42 42 20 24 24 21 23 23 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">114.5502 112.9726 108.0911 114.9253 113.8533 110.7921 112.5278 111.2686 112.7351 111.9709 109.5982 107.892 107.3133 107.0691 121.4583 117.3387 121.2031 108.9406 108.0027 111.1414 111.623 109.6367 107.4953 120.2301 120.2628 119.4977 109.9331 111.5381 108.3923 109.8025 109.8174 107.302 119.013 117.8595 123.1106 111.5978 109.6047 109.6623 109.7206 108.5303 107.6349 118.655 121.257 120.0506 118.0725 123.5948 118.3326 118.8152 121.811 119.3713 120.8403 118.5548 120.5811 113.0572 111.0278 108.9805 108.0881 108.093 107.4011 119.3707 119.3417 121.2669 121.2935 120.6835 118.0123 121.3065 120.4531 118.2335 107.8377 109.962 109.5145 109.3253 110.6894 109.4918 118.2949 122.7194 118.9569 118.2675 121.6583 120.0417 110.088 105.4452 110.2193 109.9464 110.5327 110.4949 109.7597 105.7196 110.1943 110.3069 110.4787 110.279 105.3736 109.9098 111.0329 109.9096 110.7587 109.7771 110.1473 111.0227 105.573 109.6888 109.8703 110.4711</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="134">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="134">25 25 17 17 17 26 26 19 19 19 43 43 43 27 27 23 23 23 28 28 24 24 24 11 11 11 18 18 18 7 7 7 18 18 18 7 7 7 11 11 11 6 6 9 9 29 29 6 6 6 8 8 8 29 29 29 7 7 12 12 7 7 10 10 7 7 30 30 31 31 8 8 8 16 16 16 8 8 13 13 6 6 6 32 32 32 33 33 33 8 8 17 17 8 8 15 15 9 9 20 20 9 9 15 15 12 12 14 14 10 10 22 22 10 10 10 19 19 19 1 1 12 12 14 14 39 39 15 15 40 40 4 4 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="134">1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="134">17 17 25 25 25 19 19 26 26 26 22 22 22 23 23 27 27 27 24 24 28 28 28 7 7 7 7 7 7 11 11 11 11 11 11 18 18 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 15 15 15 15 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="134">12 19 44 45 46 16 17 47 48 49 16 41 42 20 24 50 51 52 21 23 53 54 55 8 9 29 8 9 29 13 32 33 13 32 33 36 37 38 36 37 38 10 12 10 12 10 12 14 30 31 14 30 31 14 30 31 13 16 13 16 15 17 15 17 15 20 15 20 15 20 11 34 35 11 34 35 19 22 19 22 10 34 35 10 34 35 10 34 35 14 21 14 21 1 19 1 19 12 21 12 21 23 39 23 39 24 40 24 40 2 17 2 17 3 41 42 3 41 42 2 16 2 16 4 24 4 24 5 23 5 23 5 21 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="134">111.8056 -69.9569 -62.6239 178.8284 59.5628 102.9517 -78.682 -61.7801 179.2601 60.1056 178.2278 59.1009 -61.2544 -119.8763 62.1 -176.7313 64.8957 -56.7611 -114.3894 67.6838 62.701 -58.9983 -178.738 -46.7656 -168.6524 72.6871 -172.0447 66.0685 -52.592 67.4635 -54.5791 -172.4952 -166.5512 71.4062 -46.5099 57.1206 -64.5571 177.3413 -67.8983 170.424 52.3224 12.9485 -167.0652 137.1114 -42.9023 -107.8193 72.1671 -174.7104 63.879 -53.8042 60.6676 -60.743 -178.4262 -54.5627 -175.9733 66.3435 1.2017 -179.9217 -178.7841 0.0924 1.1888 179.7418 -178.8248 -0.2718 -39.9309 137.8446 79.2467 -102.9778 -161.7547 16.0209 17.7363 139.4887 -102.5567 -161.1489 -39.3964 78.5582 -0.4921 -179.9191 178.3927 -1.0344 -51.1964 -172.8819 69.7586 71.8719 -49.8136 -167.1731 -170.369 67.9456 -49.414 23.3943 -156.7327 -155.0784 24.7945 179.064 0.8623 -2.4467 179.3516 -2.3373 177.783 179.8596 -0.0202 -177.5766 1.2143 0.1682 178.9591 -179.1895 -0.1566 0.6831 179.716 179.4298 1.0959 -1.1289 -179.4628 79.7597 -160.709 -40.0178 -99.6642 19.8671 140.5583 2.1206 -179.545 -179.6372 -1.3028 -179.0491 -0.9494 2.1287 -179.7716 -179.4451 -1.4837 1.5012 179.4626 -2.5049 179.6045 179.4839</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="134">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.1845"
                                 y3="2.6581"
                                 z3="-0.2279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.8339"
                                 y3="2.9600"
                                 z3="-0.2070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.1494"
                                 y3="0.9424"
                                 z3="1.1570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.2234"
                                 y3="-0.7406"
                                 z3="-0.0843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.2708" y3="1.7524" z3="0.6780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.6165"
                                 y3="-3.3507"
                                 z3="-0.3083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.6527"
                                 y3="-2.2933"
                                 z3="0.0942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.2362"
                                 y3="-0.8804"
                                 z3="-0.0147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.6451"
                                 y3="-2.3614"
                                 z3="-0.7424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.6322"
                                 y3="-0.6927"
                                 z3="-0.0361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.8918"
                                 y3="-3.1613"
                                 z3="0.4011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.3609"
                                 y3="0.2356"
                                 z3="-0.0286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.5640"
                                 y3="-1.8721"
                                 z3="-0.0619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.6068"
                                 y3="-1.2583"
                                 z3="-0.3604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.1033"
                                 y3="0.0135"
                                 z3="-0.0115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.1608"
                                 y3="0.6000"
                                 z3="-0.1019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.9299"
                                 y3="1.5203"
                                 z3="-0.0925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.1104"
                                 y3="-4.6988"
                                 z3="-0.0295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.3131"
                                 y3="1.7005"
                                 z3="-0.1266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.9894"
                                 y3="-1.4966"
                                 z3="-0.3961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.0312"
                                 y3="1.0101"
                                 z3="0.3402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.6399"
                                 y3="0.8243"
                                 z3="-0.1636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.8856"
                                 y3="-0.4889"
                                 z3="-0.0543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.4067"
                                 y3="0.7614"
                                 z3="0.3192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.0865"
                                 y3="3.0953"
                                 z3="-1.5559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.5316"
                                 y3="3.8526"
                                 z3="0.8617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.8168"
                                 y3="-1.2394"
                                 z3="1.1132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.7420"
                                 y3="2.6079"
                                 z3="-0.3610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.3966"
                                 y3="-2.4318"
                                 z3="1.1562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.4251"
                                 y3="-2.2706"
                                 z3="-1.8145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.1455"
                                 y3="-3.3231"
                                 z3="-0.5860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.7342"
                                 y3="-3.1428"
                                 z3="1.4884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.5792"
                                 y3="-3.9901"
                                 z3="0.1895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.4243"
                                 y3="-1.7050"
                                 z3="0.5960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.9333"
                                 y3="-2.0029"
                                 z3="-1.0871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.8288"
                                 y3="-4.8257"
                                 z3="1.0219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.2481"
                                 y3="-4.9409"
                                 z3="-0.6574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.8682"
                                 y3="-5.4530"
                                 z3="-0.2727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.3657"
                                 y3="-2.4745"
                                 z3="-0.6876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.7260"
                                 y3="1.9857"
                                 z3="0.7023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.8855"
                                 y3="1.7397"
                                 z3="-0.7135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.1678"
                                 y3="0.0202"
                                 z3="-0.6856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.1070"
                                 y3="1.0929"
                                 z3="1.0815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.5325"
                                 y3="2.2930"
                                 z3="-2.1527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.7977"
                                 y3="3.9245"
                                 z3="-1.5034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.8275"
                                 y3="3.4532"
                                 z3="-2.0393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.2635"
                                 y3="3.3256"
                                 z3="1.7843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.4245"
                                 y3="4.4527"
                                 z3="1.0611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.7280"
                                 y3="4.5328"
                                 z3="0.5661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.8857"
                                 y3="-1.3817"
                                 z3="0.9322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.3764"
                                 y3="-2.2036"
                                 z3="1.3863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.6926"
                                 y3="-0.5238"
                                 z3="1.9322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.9067"
                                 y3="3.1386"
                                 z3="-0.8288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.2914"
                                 y3="2.0339"
                                 z3="-1.1138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.4198"
                                 y3="3.3431"
                                 z3="0.0814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 27 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.2390999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H27NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-10,16,24H,6-8,11H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,27,28,26,25,13,11,9,20,21,22,14,10,15,16,7,23,24,8,12,19,17,6,3,4,5,2,1/CRV:9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:55OOOOONCC3CC3CC3CC3C3C3C3CC3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s6;s8;s10s11;s9;s12s14;s10;s1s12;s6;s2s16s17;s14;s15;s3s16;s4s20;s5s21s23;s1;s2;s4;s5;s7;s9;s9;s11;s11;s13;s13;s18;s18;s18;s20;s21;s22;s22;s3;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2533866 0.1284108 0.0894279</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="231">-0.05642 -0.02947 -0.01784 0.00258 0.04469 0.05971 0.06457 0.08363 0.08589 0.08895 0.09130 0.09619 0.10293 0.10725 0.11447 0.11812 0.12020 0.12294 0.13222 0.13531 0.13778 0.14126 0.14461 0.14752 0.15606 0.15730 0.16229 0.16386 0.16704 0.16950 0.17091 0.17459 0.17739 0.18046 0.18356 0.18620 0.18865 0.19251 0.19554 0.19617 0.19852 0.20129 0.20620 0.20817 0.21199 0.22090 0.22291 0.22943 0.23329 0.24213 0.24294 0.24760 0.24844 0.25581 0.25992 0.26480 0.26694 0.27104 0.27340 0.28141 0.28685 0.29138 0.29611 0.30275 0.30677 0.31250 0.31776 0.31987 0.32515 0.33475 0.33779 0.34267 0.34779 0.35133 0.35446 0.35735 0.36434 0.36907 0.36941 0.37489 0.37993 0.38570 0.38786 0.39068 0.40116 0.41016 0.41055 0.41965 0.42168 0.42898 0.43776 0.44304 0.44636 0.45517 0.46101 0.46654 0.47028 0.48641 0.49341 0.49609 0.49718 0.50382 0.51046 0.51657 0.52064 0.52851 0.54266 0.54834 0.56392 0.56801 0.58452 0.59984 0.60337 0.60559 0.61714 0.62263 0.62791 0.64102 0.64377 0.65250 0.66000 0.66328 0.66480 0.68374 0.69740 0.73200 0.74117 0.75902 0.76618 0.78625 0.80014 0.81055 0.82853 0.84553 0.84725 0.85431 0.86422 0.87313 0.87804 0.88344 0.89560 0.90780 0.90922 0.91665 0.92824 0.93157 0.93485 0.95180 0.95942 0.96585 0.98441 0.99221 0.99585 1.00730 1.01206 1.01792 1.02532 1.03586 1.04595 1.05543 1.06330 1.07194 1.07327 1.08502 1.08688 1.09351 1.09719 1.10121 1.11738 1.12704 1.13232 1.13742 1.15013 1.15597 1.16431 1.16995 1.17607 1.18106 1.19212 1.20121 1.20950 1.21089 1.23355 1.23855 1.24728 1.26019 1.26785 1.28327 1.29839 1.33109 1.34877 1.37377 1.38271 1.40907 1.42969 1.48777 1.53840 1.66004 1.74240 1.74525 1.78446 1.81055 1.81351 22.31258 22.46195 22.52793 22.53281 22.54153 22.55669 22.56820 22.56835 22.60140 22.61308 22.62924 22.65057 22.67026 22.67862 22.69824 22.72231 22.74576 22.76255 22.77217 22.80527 22.84327 22.90880 31.57660 41.51104 41.57057 41.58318 41.59567 41.60089</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                  </module>
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               <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>
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                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.223594"
                                 y3="0.771446"
                                 z3="1.154385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.268821"
                                 y3="-0.963258"
                                 z3="-0.144354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.339279"
                                 y3="1.665561"
                                 z3="0.766525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.62783"
                                 y3="-3.364508"
                                 z3="-0.212772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.644853"
                                 y3="-2.280424"
                                 z3="0.04581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.265459"
                                 y3="-0.87917"
                                 z3="-0.058054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.554838"
                                 y3="-2.342334"
                                 z3="-0.928923">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.666655"
                                 y3="-0.693922"
                                 z3="-0.099836">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.883144"
                                 y3="-3.127539"
                                 z3="0.540394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.364749"
                                 y3="0.239245"
                                 z3="-0.110963">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.6002"
                                 y3="-1.891444"
                                 z3="-0.014582">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.573089"
                                 y3="-1.294028"
                                 z3="-0.523542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.104318"
                                 y3="-0.013838"
                                 z3="-0.090163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.214881"
                                 y3="0.617269"
                                 z3="-0.198019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.927843"
                                 y3="1.542517"
                                 z3="-0.212945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.077683"
                                 y3="-4.70756"
                                 z3="0.070553">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.335818"
                                 y3="1.720662"
                                 z3="-0.241732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.953644"
                                 y3="-1.577025"
                                 z3="-0.523755">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.061987"
                                 y3="0.94714"
                                 z3="0.333656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.704162"
                                 y3="0.855317"
                                 z3="-0.243332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.898056"
                                 y3="-0.619133"
                                 z3="-0.09875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.440071"
                                 y3="0.662376"
                                 z3="0.317765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.094736"
                                 y3="3.405047"
                                 z3="-1.547622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.851889"
                                 y3="3.773209"
                                 z3="0.932356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.96604"
                                 y3="-0.926377"
                                 z3="1.163321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.2280"
                                 y3="2.190969"
                                 z3="-0.294466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.229941"
                                 y3="-2.387075"
                                 z3="1.088312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.17254"
                                 y3="-2.165479"
                                 z3="-1.954536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.025222"
                                 y3="-3.339631"
                                 z3="-0.917854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.686686"
                                 y3="-2.992766"
                                 z3="1.635674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.529644"
                                 y3="-4.017119"
                                 z3="0.429413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.465346"
                                 y3="-1.642437"
                                 z3="0.627278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.989468"
                                 y3="-2.13349"
                                 z3="-1.023823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.706552"
                                 y3="-4.816787"
                                 z3="1.121663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.246158"
                                 y3="-4.946594"
                                 z3="-0.612604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.867466"
                                 y3="-5.461212"
                                 z3="-0.094261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.322786"
                                 y3="-2.559464"
                                 z3="-0.837366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.743187"
                                 y3="1.935641"
                                 z3="0.666562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.901467"
                                 y3="1.859939"
                                 z3="-0.659524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.204357"
                                 y3="0.089985"
                                 z3="-0.870977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.198494"
                                 y3="0.95609"
                                 z3="1.132469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.307506"
                                 y3="2.747901"
                                 z3="-2.34178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.570468"
                                 y3="4.270568"
                                 z3="-1.40354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.115355"
                                 y3="3.740118"
                                 z3="-1.802323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.47985"
                                 y3="3.247528"
                                 z3="1.676184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.273559"
                                 y3="4.765763"
                                 z3="0.709407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.815182"
                                 y3="3.871756"
                                 z3="1.302175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.018683"
                                 y3="-1.157655"
                                 z3="0.939418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.545652"
                                 y3="-1.697699"
                                 z3="1.83644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.875309"
                                 y3="0.069146"
                                 z3="1.632987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.628873"
                                 y3="2.682753"
                                 z3="-1.084784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.837454"
                                 y3="1.38196"
                                 z3="-0.738082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.873924"
                                 y3="2.93207"
                                 z3="0.20117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 27 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.2390999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H27NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-10,16,24H,6-8,11H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,27,28,26,25,13,11,9,20,21,22,14,10,15,16,7,23,24,8,12,19,17,6,3,4,5,2,1/CRV:9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:55OOOOONCC3CC3CC3CC3C3C3C3CC3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s6;s8;s10s11;s9;s12s14;s10;s1s12;s6;s2s16s17;s14;s15;s3s16;s4s20;s5s21s23;s1;s2;s4;s5;s7;s9;s9;s11;s11;s13;s13;s18;s18;s18;s20;s21;s22;s22;s3;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2527161 0.1222145 0.0868187</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= 323 323 323 323 323 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 24753 NPrTT= 125919 LenC2= 20706 LenP2D= 62927.</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= 334 RedAO= T EigKep= 1.06D-04 NBF= 334</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334</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= 322 322 322 322 322 MxSgAt= 55 MxSgA2= 55.</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">-1283.25560731369</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.39910911152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143501797830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.61595835570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216849244180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.63497557868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019017222979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.64768512732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012709548640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.65015285736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002467730043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.65019872055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045863187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.65021145824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012737693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.65021295444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001496195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.65047304089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000260086450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.65047360345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000562562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.65047341256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000190889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.65047385448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000441917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.65047386599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.65047386695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.65047386711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.65047386708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.65047386702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000067</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">-1283.65047387</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.279399147107e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.535161733511e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.203559498633e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1584105009.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      358004 IEndB=      358004 NGot=  4160749568 MDV=  2595442080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2595442080 LenY=  2595330083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  55945 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.73776653e-01 -2.63457048e-01 -2.90089185e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">8 8 8 8 8 7 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023745056 0.022122886 0.026163410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020988470 0.007897646 -0.020351724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010100 -0.001908791 0.037757416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031527725 0.003329721 -0.026592154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018277643 0.013485300 0.034465577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003038721 -0.000147762 -0.004400595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001946308 0.006097609 -0.016456386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005912416 -0.010226572 0.003069268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000824124 0.000857572 0.006696784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007728126 -0.006815812 -0.003606925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004803180 0.005809174 -0.010545466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008275605 -0.006346428 0.001838788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000820833 -0.005079839 0.006556981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001326418 -0.011734939 -0.004969793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005824097 0.004349499 0.001657959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020358169 0.000960723 -0.004489370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005474335 -0.013624200 -0.007072589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003201737 -0.003268835 -0.010408721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004486441 -0.014174424 0.004977750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013354614 -0.005652294 0.000403435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001651863 0.005522201 0.005689045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001920222 0.004400855 -0.026011135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009278878 -0.010972753 -0.000487636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022099275 0.000055619 -0.006156553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003625925 0.006656522 -0.017235417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001927204 0.020340826 0.013862268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007732302 -0.003208635 0.013064559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007089372 0.007875201 -0.010437866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007298734 -0.003241547 0.013625428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007382779 -0.001922286 -0.005398833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001659656 -0.005492106 -0.000848230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000941426 0.001410612 0.013948731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000447015 -0.006643663 -0.002147396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006222218 0.003897332 0.001793185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003223412 -0.002788079 -0.005144347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004753838 -0.003300606 0.013932259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006292220 0.000222478 -0.002293602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006166964 -0.001044559 -0.000551565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002934157 -0.004542915 -0.000896048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004998792 0.004468049 -0.001271133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005818368 0.008450485 -0.006903644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000798175 -0.011260727 -0.006823406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017220643 0.003685598 0.004937923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002852938 -0.006203366 -0.005638619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003856088 0.004079811 0.002751403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007965425 0.001688166 -0.005113334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003415892 -0.003325872 0.003993350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007503910 0.002309867 0.000103330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007877387 0.003068957 0.001304844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004795879 0.000014229 -0.003417979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003788650 -0.008159937 0.004837785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001304970 0.004298782 0.007840100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006787460 0.004775984 -0.006410269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003776829 -0.003601686 -0.007751293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002734808 0.002556928 0.004560452</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037757416</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009704797</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">-1283.68479741922</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68488308688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085667666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68487795820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005128681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68488461305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006654849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68506051872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175905665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68506109446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000575746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68506095132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000143146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68506136292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000411604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68506139075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68506139127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68506139140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68506139142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1283.68506139</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.277490955948e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.456962947921e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.165848702018e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1584105009.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      358004 IEndB=      358004 NGot=  4160749568 MDV=  2595442080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2595442080 LenY=  2595330083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  55945 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="334">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="334">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="334">-18.776062 -18.773453 -18.772374 -18.771975 -18.757272 -13.987350 -9.952957 -9.952132 -9.950433 -9.948880 -9.940720 -9.934841 -9.934490 -9.933143 -9.932003 -9.929547 -9.915182 -9.914311 -9.909671 -9.908539 -9.908253 -9.908083 -9.907775 -9.905723 -9.897218 -9.893498 -9.892104 -9.889132 -0.957491 -0.955942 -0.935868 -0.935136 -0.916746 -0.844266 -0.788723 -0.768657 -0.726146 -0.705476 -0.695428 -0.672515 -0.669969 -0.647025 -0.632152 -0.627781 -0.617753 -0.609367 -0.600192 -0.584589 -0.557597 -0.545842 -0.538003 -0.526868 -0.493245 -0.483014 -0.465514 -0.463735 -0.450156 -0.448751 -0.440179 -0.432501 -0.424402 -0.417510 -0.407895 -0.404833 -0.404137 -0.402266 -0.394768 -0.390746 -0.387150 -0.381535 -0.378388 -0.374102 -0.373834 -0.371973 -0.370481 -0.368219 -0.361206 -0.353465 -0.345013 -0.336354 -0.331309 -0.324902 -0.322377 -0.317950 -0.309696 -0.305840 -0.298436 -0.291306 -0.287489 -0.284586 -0.278017 -0.268931 -0.266756 -0.246407 -0.233188 -0.225321 -0.215927 -0.213062 -0.206676 -0.199439 -0.193245 -0.180231 -0.162418 -0.060171 -0.030496 -0.022030 -0.007167 0.032624 0.042503 0.049359 0.062231 0.062808 0.079824 0.084558 0.092030 0.104144 0.107142 0.108814 0.113543 0.116244 0.121809 0.122929 0.127389 0.131381 0.137735 0.138708 0.142117 0.148313 0.153030 0.155296 0.157486 0.161275 0.162641 0.166948 0.168497 0.171276 0.173807 0.178452 0.180433 0.181600 0.183762 0.185176 0.188992 0.191454 0.196165 0.197129 0.203304 0.205856 0.213056 0.216637 0.220512 0.223404 0.229280 0.233979 0.240042 0.245575 0.249315 0.254696 0.256982 0.261276 0.268720 0.270201 0.272723 0.279696 0.283389 0.284851 0.295999 0.301851 0.304772 0.311603 0.312289 0.315527 0.320646 0.323091 0.324211 0.332672 0.335210 0.344431 0.345715 0.349179 0.357924 0.365056 0.369029 0.369397 0.379837 0.381682 0.385558 0.396108 0.397888 0.398777 0.402337 0.414037 0.416733 0.428336 0.432715 0.438798 0.442615 0.447792 0.451597 0.462797 0.472601 0.476677 0.486759 0.494353 0.497487 0.502243 0.509814 0.511757 0.518470 0.541795 0.546134 0.549870 0.556336 0.580001 0.588177 0.592683 0.597496 0.604541 0.612269 0.616430 0.620098 0.628275 0.637665 0.644891 0.653798 0.669102 0.673783 0.696905 0.725102 0.732494 0.750290 0.762716 0.765389 0.795287 0.801209 0.815688 0.830859 0.844309 0.856258 0.861816 0.862515 0.869410 0.880320 0.889286 0.894147 0.903008 0.915164 0.922938 0.925387 0.932351 0.939949 0.949494 0.951577 0.960929 0.976247 0.979972 0.992476 1.000038 1.004619 1.012570 1.019722 1.033294 1.039107 1.063502 1.067882 1.074317 1.077768 1.085038 1.098953 1.105444 1.114755 1.122269 1.127448 1.131432 1.136888 1.147682 1.154875 1.155840 1.159255 1.163587 1.176527 1.181849 1.184751 1.194152 1.199978 1.207437 1.210078 1.229651 1.242182 1.261605 1.275693 1.291272 1.323026 1.334521 1.357417 1.363396 1.401120 1.415229 1.476285 1.510785 1.654571 1.696472 1.733294 1.753284 1.771379 1.795744 22.303611 22.452986 22.519229 22.535750 22.540304 22.543996 22.557823 22.562221 22.597103 22.601837 22.616378 22.641156 22.667002 22.671535 22.689735 22.709347 22.731114 22.746523 22.755017 22.780801 22.821679 22.883126 31.575755 41.487032 41.559449 41.565218 41.577221 41.585880</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="334">29.117526 29.117346 29.117522 29.117589 29.119301 22.048896 15.955287 15.954002 15.953907 15.955138 15.958375 15.958523 15.958546 15.958422 15.958355 15.957785 15.952696 15.957715 15.953232 15.953363 15.957066 15.952630 15.953098 15.952324 15.952805 15.955055 15.952355 15.955410 2.417959 2.437734 2.615137 2.608365 2.552462 1.670228 1.551400 1.564970 1.551100 1.611235 1.586402 1.675335 1.647255 1.622181 1.612204 1.579119 1.587028 1.602655 1.671289 1.693897 1.556110 1.525674 1.610942 1.591419 1.681286 1.492972 1.313338 1.455078 1.537429 1.592246 1.492087 1.494835 1.365582 1.398241 1.303352 1.292747 1.287505 1.318451 1.164003 1.256156 1.271511 1.352657 1.314261 1.277928 1.199153 1.196102 1.161392 1.197112 1.244173 1.473670 1.359206 1.314246 1.303962 1.184499 1.310114 1.311829 1.380712 1.466005 1.826575 1.721502 1.693393 1.855620 1.706238 1.799428 1.835633 1.836849 2.102377 1.702027 2.144510 1.963166 2.259394 1.833543 1.637781 1.612441 1.654791 1.578904 1.554614 1.623443 1.690418 1.919167 1.928991 1.586035 1.922810 1.935202 1.504798 1.368336 1.349431 1.495408 1.449611 1.402625 1.299682 1.470275 1.379850 1.420575 1.268505 1.371540 1.294909 1.670909 1.242801 1.399295 1.439901 1.142366 1.500932 1.034359 1.211995 1.382153 1.254730 1.355007 1.236874 1.348044 1.430334 1.459829 1.315729 1.412246 1.404319 1.337141 1.405499 1.436710 1.438759 1.625812 1.753626 2.345615 1.371134 1.694962 1.950134 1.230629 1.499742 1.674045 1.613844 1.657907 1.614922 1.623399 1.724719 1.440119 1.504867 1.443153 1.475379 1.922827 1.809870 1.896057 1.746509 1.797199 1.848684 1.997860 2.003304 1.962759 2.019992 1.849669 1.629010 1.807871 1.801231 1.901085 1.823668 1.822663 1.880791 1.819676 2.034619 2.286906 1.683646 1.787456 1.997944 2.117478 1.873061 1.878939 1.749473 2.429613 2.109116 2.150545 1.754595 1.998517 2.161078 1.774667 2.292373 2.286894 2.207063 1.985375 1.806976 2.064972 1.903870 1.833223 2.146141 2.057295 1.882935 1.804119 2.165556 2.110240 2.235143 2.439683 2.105496 2.506278 2.777062 2.510710 2.221384 2.617138 2.709171 2.400420 2.336257 2.143566 2.676052 2.291333 2.490989 2.460692 2.462203 2.443512 2.426794 2.419775 2.463892 2.336049 2.458033 2.530043 2.633856 2.966126 2.815285 2.491908 2.871396 2.771892 2.863889 2.796814 2.924564 2.823011 2.866345 2.844971 2.853460 2.880383 2.753078 2.619593 2.771585 2.628456 2.729081 2.742816 2.640264 2.792469 2.739695 2.875060 2.789439 2.578263 2.706801 2.714266 2.640517 2.696921 2.734401 2.712227 2.741325 2.708015 2.760858 2.683501 2.641055 2.763330 2.812099 2.738797 2.719064 2.758695 2.824425 2.805999 2.755739 2.842568 2.846873 2.788687 2.912888 2.925184 2.964922 3.131858 3.085451 3.004234 2.863164 3.075450 3.233216 2.905510 3.190612 2.947227 2.973329 3.022694 3.968652 4.721996 5.411291 5.381661 5.430967 5.434815 57.408366 57.407467 57.391571 57.391720 57.393682 57.393001 57.399793 57.417245 57.403862 57.399994 57.405849 57.412420 57.412369 57.401908 57.393889 57.391575 57.401331 57.399110 57.402225 57.397669 57.386885 57.394735 80.071258 105.851340 105.842616 105.841171 105.840125 105.840176</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.277490955948D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13799.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T01:47:21.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="334">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="334">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="334">1.13212 0.85962 0.92344 0.90672 1.28825 1.13608 1.07276 0.40883 0.29495 0.27549 1.13214 0.85959 0.92830 0.89016 1.31284 1.02081 1.15768 0.43631 0.17426 0.35664 1.13231 0.85949 0.94514 0.90256 1.03365 1.35177 1.07556 0.25749 0.51916 0.34713 1.13214 0.85962 0.92872 0.88532 1.03954 1.33321 1.12098 0.21226 0.43619 0.32290 1.13214 0.85962 0.92879 0.88707 1.23413 1.11893 1.13997 0.35057 0.25367 0.36271 1.15941 0.83080 0.83202 0.78309 0.91142 0.89609 1.20273 0.05232 0.04712 0.37291 1.17432 0.81392 0.72461 0.62056 0.85244 0.84249 0.91390 0.03685 0.03414 0.13836 1.17430 0.81361 0.74487 0.45738 0.92305 0.89695 0.79071 0.03134 -0.06065 0.21393 1.17420 0.81406 0.72133 0.67711 0.88231 0.90341 0.91442 0.20765 0.19049 0.21230 1.17431 0.81366 0.74963 0.43254 0.92194 0.91948 0.77338 -0.11886 -0.15127 0.20740 1.17429 0.81411 0.72998 0.63362 0.83223 0.91797 0.90210 0.06965 0.15467 0.20689 1.17426 0.81363 0.74392 0.49461 0.91521 0.92439 0.79839 -0.09143 -0.19088 0.22826 1.17417 0.81410 0.72270 0.63433 0.91006 0.87306 0.92982 0.20176 0.09921 0.20272 1.17433 0.81371 0.75049 0.40988 0.92311 0.90104 0.77932 -0.13820 -0.20726 0.14271 1.17427 0.81369 0.74500 0.48115 0.90741 0.91915 0.80875 -0.06824 -0.05610 0.15882 1.17425 0.81372 0.74848 0.42088 0.90541 0.93151 0.80702 -0.13296 -0.21203 0.21316 1.17426 0.81368 0.75790 0.34394 0.89484 0.83781 0.86446 0.18241 -0.02615 0.22166 1.17423 0.81425 0.73580 0.68671 0.94094 0.82411 0.93940 0.22304 0.11685 0.21018 1.17430 0.81368 0.76445 0.32767 0.94167 0.81431 0.83460 0.16845 -0.01851 0.22491 1.17429 0.81389 0.74523 0.57264 0.92803 0.92327 0.80328 0.16803 0.25918 0.25791 1.17430 0.81383 0.74890 0.57398 0.91702 0.94447 0.78499 0.05803 0.24551 0.23527 1.17424 0.81412 0.73371 0.72293 0.89981 0.98646 0.76296 0.17394 0.26695 0.06770 1.17432 0.81379 0.76683 0.31143 0.78743 0.95093 0.84787 -0.02287 -0.00850 0.18436 1.17431 0.81380 0.76256 0.32429 0.90142 0.85421 0.83269 -0.00682 -0.00426 0.18739 1.17429 0.81429 0.74629 0.67305 0.97034 0.95173 0.74010 0.20020 0.19445 0.08207 1.17430 0.81431 0.74986 0.66394 0.97213 0.86928 0.81765 0.19051 0.14208 0.12210 1.17431 0.81432 0.74846 0.67040 0.93113 0.94095 0.78659 0.18261 0.17373 0.10852 1.17431 0.81431 0.74849 0.66889 0.94583 0.87691 0.83578 0.17901 0.14736 0.13812 0.51787 0.26314 0.51170 0.23240 0.52037 0.25088 0.52009 0.27835 0.52032 0.25812 0.51609 0.24690 0.51587 0.24108 0.51792 0.28971 0.51937 0.24323 0.51677 0.25163 0.51713 0.22168 0.51163 0.17343 0.52070 0.23442 0.52671 0.26135 0.50083 0.15809 0.51762 0.25223 0.51827 0.25672 0.51739 0.24171 0.51592 0.26087 0.51920 0.25489 0.51833 0.24640 0.51770 0.25285 0.51948 0.26845 0.51699 0.24677 0.51948 0.27088 0.51734 0.24909 0.51772 0.25248</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="55">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O O O O N C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="55">-0.298283 -0.268731 -0.424279 -0.270887 -0.267595 -0.087911 -0.151585 0.014506 -0.697294 0.277783 -0.435502 0.189642 -0.561935 0.450871 0.116092 0.330583 -0.064800 -0.665514 -0.045525 -0.645748 -0.496301 -0.602832 0.194400 0.160406 -0.546824 -0.516152 -0.531029 -0.529014 0.218998 0.255902 0.228752 0.201561 0.221560 0.237016 0.243057 0.192361 0.237405 0.231602 0.261196 0.314933 0.244877 0.211941 0.341082 0.230157 0.225010 0.240900 0.223202 0.225916 0.235277 0.229452 0.212061 0.236238 0.209635 0.233566 0.229802</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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                        z3="0.42941312"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.46534587"
                        y3="-1.64243667"
                        z3="0.6272776"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.98946828"
                        y3="-2.13348951"
                        z3="-1.02382255"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.70655194"
                        y3="-4.81678676"
                        z3="1.1216627"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.24615773"
                        y3="-4.94659363"
                        z3="-0.61260408"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.86746559"
                        y3="-5.46121212"
                        z3="-0.09426121"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.32278583"
                        y3="-2.55946363"
                        z3="-0.83736648"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.74318735"
                        y3="1.93564125"
                        z3="0.66656208"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.90146654"
                        y3="1.85993917"
                        z3="-0.65952424"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.2043573"
                        y3="0.08998499"
                        z3="-0.87097721"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.19849434"
                        y3="0.95608979"
                        z3="1.13246911"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.30750606"
                        y3="2.74790122"
                        z3="-2.3417795"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.57046782"
                        y3="4.27056822"
                        z3="-1.40353986"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.11535479"
                        y3="3.74011785"
                        z3="-1.80232297"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.47985046"
                        y3="3.24752826"
                        z3="1.67618357"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.27355898"
                        y3="4.76576323"
                        z3="0.70940685"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.81518223"
                        y3="3.8717561"
                        z3="1.30217517"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.01868323"
                        y3="-1.15765467"
                        z3="0.9394179"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.54565191"
                        y3="-1.6976992"
                        z3="1.83644039"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.87530896"
                        y3="0.06914613"
                        z3="1.63298664"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.62887314"
                        y3="2.68275277"
                        z3="-1.08478366"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.83745354"
                        y3="1.38195954"
                        z3="-0.73808177"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.87392436"
                        y3="2.93206997"
                        z3="0.2011695"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.2390999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H27NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-10,16,24H,6-8,11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,27,28,26,25,13,11,9,20,21,22,14,10,15,16,7,23,24,8,12,19,17,6,3,4,5,2,1/CRV:9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:55OOOOONCC3CC3CC3CC3C3C3C3CC3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s6;s8;s10s11;s9;s12s14;s10;s1s12;s6;s2s16s17;s14;s15;s3s16;s4s20;s5s21s23;s1;s2;s4;s5;s7;s9;s9;s11;s11;s13;s13;s18;s18;s18;s20;s21;s22;s22;s3;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000053068</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-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">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H27NO5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.09932"
                        y3="2.69057"
                        z3="-0.24974"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.86901"
                        y3="3.03172"
                        z3="-0.35181"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.22359"
                        y3="0.77145"
                        z3="1.15438"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.26882"
                        y3="-0.96326"
                        z3="-0.14435"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.33928"
                        y3="1.66556"
                        z3="0.76653"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.62783"
                        y3="-3.36451"
                        z3="-0.21277"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.64485"
                        y3="-2.28042"
                        z3="0.04581"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.26546"
                        y3="-0.87917"
                        z3="-0.05805"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.55484"
                        y3="-2.34233"
                        z3="-0.92892"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.66666"
                        y3="-0.69392"
                        z3="-0.09984"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.88314"
                        y3="-3.12754"
                        z3="0.54039"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.36475"
                        y3="0.23925"
                        z3="-0.11096"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.6002"
                        y3="-1.89144"
                        z3="-0.01458"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.57309"
                        y3="-1.29403"
                        z3="-0.52354"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.10432"
                        y3="-0.01384"
                        z3="-0.09016"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.21488"
                        y3="0.61727"
                        z3="-0.19802"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.92784"
                        y3="1.54252"
                        z3="-0.21295"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.07768"
                        y3="-4.70756"
                        z3="0.07055"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.33582"
                        y3="1.72066"
                        z3="-0.24173"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.95364"
                        y3="-1.57703"
                        z3="-0.52376"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.06199"
                        y3="0.94714"
                        z3="0.33366"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.70416"
                        y3="0.85532"
                        z3="-0.24333"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.89806"
                        y3="-0.61913"
                        z3="-0.09875"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.44007"
                        y3="0.66238"
                        z3="0.31777"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.09474"
                        y3="3.40505"
                        z3="-1.54762"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.85189"
                        y3="3.77321"
                        z3="0.93236"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.96604"
                        y3="-0.92638"
                        z3="1.16332"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.2280"
                        y3="2.19097"
                        z3="-0.29447"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.22994"
                        y3="-2.38708"
                        z3="1.08831"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.17254"
                        y3="-2.16548"
                        z3="-1.95454"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.02522"
                        y3="-3.33963"
                        z3="-0.91785"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.68669"
                        y3="-2.99277"
                        z3="1.63567"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.52964"
                        y3="-4.01712"
                        z3="0.42941"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.46535"
                        y3="-1.64244"
                        z3="0.62728"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.98947"
                        y3="-2.13349"
                        z3="-1.02382"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.70655"
                        y3="-4.81679"
                        z3="1.12166"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.24616"
                        y3="-4.94659"
                        z3="-0.6126"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.86747"
                        y3="-5.46121"
                        z3="-0.09426"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.32279"
                        y3="-2.55946"
                        z3="-0.83737"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.74319"
                        y3="1.93564"
                        z3="0.66656"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.90147"
                        y3="1.85994"
                        z3="-0.65952"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.20436"
                        y3="0.08999"
                        z3="-0.87098"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.19849"
                        y3="0.95609"
                        z3="1.13247"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.30751"
                        y3="2.7479"
                        z3="-2.34178"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.57047"
                        y3="4.27057"
                        z3="-1.40354"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.11536"
                        y3="3.74012"
                        z3="-1.80232"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.47985"
                        y3="3.24753"
                        z3="1.67618"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.27356"
                        y3="4.76576"
                        z3="0.70941"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.81518"
                        y3="3.87176"
                        z3="1.30218"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.01868"
                        y3="-1.15766"
                        z3="0.93942"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.54565"
                        y3="-1.6977"
                        z3="1.83644"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.87531"
                        y3="0.06915"
                        z3="1.63299"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.62887"
                        y3="2.68275"
                        z3="-1.08478"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.83745"
                        y3="1.38196"
                        z3="-0.73808"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.87392"
                        y3="2.93207"
                        z3="0.20117"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
               </bondArray>
               <formula concise="C 22 H 27 N 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.2390999999997</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/C22H27NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-10,16,24H,6-8,11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,27,28,26,25,13,11,9,20,21,22,14,10,15,16,7,23,24,8,12,19,17,6,3,4,5,2,1/CRV:9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:55OOOOONCC3CC3CC3CC3C3C3C3CC3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s6;s8;s10s11;s9;s12s14;s10;s1s12;s6;s2s16s17;s14;s15;s3s16;s4s20;s5s21s23;s1;s2;s4;s5;s7;s9;s9;s11;s11;s13;s13;s18;s18;s18;s20;s21;s22;s22;s3;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/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-621.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=000053068-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000053068</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">16 16 16 16 16 14 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">0 0 0 0 0 2 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000173 0.000042 0.050951 0.010648</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">-3.378165e-06</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">2729.9382579483</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">334</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">780</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">334</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">C22H27NO5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.139284"
                                 y3="-2.678458"
                                 z3="-0.193562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.914265"
                                 y3="-2.975015"
                                 z3="-0.291074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.231049"
                                 y3="-0.65026"
                                 z3="1.175067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.289118"
                                 y3="0.886491"
                                 z3="-0.148257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.315627"
                                 y3="-1.710444"
                                 z3="0.807087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.566449"
                                 y3="3.40104"
                                 z3="-0.26105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.601765"
                                 y3="2.305284"
                                 z3="0.016529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.245671"
                                 y3="0.913014"
                                 z3="-0.063607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.598973"
                                 y3="2.33044"
                                 z3="-0.958557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.649758"
                                 y3="0.7505"
                                 z3="-0.102869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.825686"
                                 y3="3.198007"
                                 z3="0.495473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.363758"
                                 y3="-0.221027"
                                 z3="-0.096924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.563186"
                                 y3="1.964728"
                                 z3="-0.038583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.599497"
                                 y3="1.272379"
                                 z3="-0.534796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.109327"
                                 y3="0.00781"
                                 z3="-0.07977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.219791"
                                 y3="-0.552844"
                                 z3="-0.178833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.948524"
                                 y3="-1.516271"
                                 z3="-0.176829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.993998"
                                 y3="4.739377"
                                 z3="-0.000517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.359273"
                                 y3="-1.671349"
                                 z3="-0.203223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.984586"
                                 y3="1.532239"
                                 z3="-0.539207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.050733"
                                 y3="-0.961621"
                                 z3="0.360901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.712832"
                                 y3="-0.766733"
                                 z3="-0.220763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.912788"
                                 y3="0.566135"
                                 z3="-0.09741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.433384"
                                 y3="-0.700222"
                                 z3="0.340783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.146397"
                                 y3="-3.415052"
                                 z3="-1.479009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.909773"
                                 y3="-3.694571"
                                 z3="1.005613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.985382"
                                 y3="0.860389"
                                 z3="1.160187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.195644"
                                 y3="-2.268724"
                                 z3="-0.244329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.185322"
                                 y3="2.422842"
                                 z3="1.057246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.213964"
                                 y3="2.142443"
                                 z3="-1.981169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.085947"
                                 y3="3.319787"
                                 z3="-0.964353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.631709"
                                 y3="3.078762"
                                 z3="1.592994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.457216"
                                 y3="4.096225"
                                 z3="0.368964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.432489"
                                 y3="1.741238"
                                 z3="0.607041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.94817"
                                 y3="2.195909"
                                 z3="-1.052006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.621289"
                                 y3="4.860388"
                                 z3="1.048743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.15847"
                                 y3="4.95275"
                                 z3="-0.687277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.771052"
                                 y3="5.503176"
                                 z3="-0.17859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.370145"
                                 y3="2.502859"
                                 z3="-0.869429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.715405"
                                 y3="-1.938811"
                                 z3="0.710542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.926813"
                                 y3="-1.774905"
                                 z3="-0.619776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.200057"
                                 y3="-0.004024"
                                 z3="-0.861663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.208893"
                                 y3="-0.818948"
                                 z3="1.155858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.266912"
                                 y3="-2.77842"
                                 z3="-2.284119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.504231"
                                 y3="-4.288963"
                                 z3="-1.319807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.172423"
                                 y3="-3.73735"
                                 z3="-1.728413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.529003"
                                 y3="-3.145807"
                                 z3="1.74003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.347922"
                                 y3="-4.68362"
                                 z3="0.799502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.874925"
                                 y3="-3.804062"
                                 z3="1.377554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.041782"
                                 y3="1.070187"
                                 z3="0.93285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.577812"
                                 y3="1.650045"
                                 z3="1.819795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.877948"
                                 y3="-0.125286"
                                 z3="1.646796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.588532"
                                 y3="-2.763906"
                                 z3="-1.026388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.818608"
                                 y3="-1.477725"
                                 z3="-0.701452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.829007"
                                 y3="-3.011904"
                                 z3="0.264235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a28 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 27 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">358.2390999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H27NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-10,16,24H,6-8,11H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,27,28,26,25,13,11,9,20,21,22,14,10,15,16,7,23,24,8,12,19,17,6,3,4,5,2,1/CRV:9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:55OOOOONCC3CC3CC3CC3C3C3C3CC3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s6;s8;s10s11;s9;s12s14;s10;s1s12;s6;s2s16s17;s14;s15;s3s16;s4s20;s5s21s23;s1;s2;s4;s5;s7;s9;s9;s11;s11;s13;s13;s18;s18;s18;s20;s21;s22;s22;s3;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2527161 0.1222145 0.0868187</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= 24753 NPrTT= 125919 LenC2= 20706 LenP2D= 62927.</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= 334 RedAO= T EigKep= 1.06D-04 NBF= 334</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334</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= 322 322 322 322 322 MxSgAt= 55 MxSgA2= 55.</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">-1283.32337657418</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.41677067324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093394099060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.63155908957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.214788416330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.66070638616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029147296589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68163695966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020930573497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68481103467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003174075007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68489064603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079611360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68491271845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022072419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68491662342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003904975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68508612102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169497599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68508658649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000465471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68508658330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68508694623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000362923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68508696360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68508696490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68508696488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68508696505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.68508696497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000080</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">-1283.68508696</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.277490797456e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.456962792177e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.165848649809e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1584105565.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      358560 IEndB=      358560 NGot=  4160749568 MDV=  2595441524</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2595441524 LenY=  2595329527</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  55945 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111</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= 4160748680 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=1583763162.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 55945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 7.87D+02 1.93D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 1.82D+02 2.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 5.28D-01 4.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 3.12D-04 1.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">103 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 2.94D-08 9.98D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 4.40D-12 1.86D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 3.73D-15 3.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 772 with 168 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 282.53 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">391.447 -1.472 296.481 -1.218 -4.529 159.665</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">656.960 -10.918 522.261 -8.746 -29.546 288.911</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">PT6747.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T02:01:39.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-18.77606 -18.77346 -18.77237 -18.77198 -18.75727 -13.98736 -9.95296 -9.95213 -9.95043 -9.94888 -9.94072 -9.93484 -9.93449 -9.93315 -9.93200 -9.92955 -9.91518 -9.91431 -9.90967 -9.90854 -9.90825 -9.90808 -9.90778 -9.90572 -9.89722 -9.89350 -9.89210 -9.88914 -0.95749 -0.95594 -0.93587 -0.93514 -0.91675 -0.84427 -0.78872 -0.76866 -0.72615 -0.70548 -0.69543 -0.67252 -0.66997 -0.64703 -0.63215 -0.62778 -0.61775 -0.60937 -0.60019 -0.58459 -0.55760 -0.54584 -0.53800 -0.52687 -0.49325 -0.48301 -0.46551 -0.46374 -0.45016 -0.44875 -0.44018 -0.43250 -0.42440 -0.41751 -0.40790 -0.40483 -0.40414 -0.40227 -0.39477 -0.39075 -0.38715 -0.38154 -0.37839 -0.37410 -0.37383 -0.37197 -0.37048 -0.36822 -0.36121 -0.35346 -0.34501 -0.33635 -0.33131 -0.32490 -0.32238 -0.31795 -0.30970 -0.30584 -0.29844 -0.29131 -0.28749 -0.28459 -0.27802 -0.26893 -0.26676 -0.24641 -0.23319 -0.22532 -0.21593 -0.21306 -0.20668 -0.19944 -0.19325 -0.18023 -0.16242</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="231">-0.06017 -0.03050 -0.02203 -0.00717 0.03262 0.04250 0.04936 0.06223 0.06281 0.07982 0.08456 0.09203 0.10414 0.10714 0.10881 0.11354 0.11624 0.12181 0.12293 0.12739 0.13138 0.13773 0.13871 0.14211 0.14831 0.15304 0.15530 0.15749 0.16128 0.16264 0.16695 0.16850 0.17128 0.17380 0.17845 0.18043 0.18160 0.18376 0.18517 0.18899 0.19145 0.19616 0.19713 0.20330 0.20586 0.21306 0.21663 0.22051 0.22341 0.22928 0.23398 0.24004 0.24558 0.24932 0.25470 0.25698 0.26128 0.26872 0.27020 0.27272 0.27970 0.28339 0.28485 0.29600 0.30185 0.30478 0.31160 0.31229 0.31552 0.32065 0.32309 0.32421 0.33267 0.33521 0.34442 0.34571 0.34918 0.35792 0.36505 0.36903 0.36940 0.37983 0.38168 0.38556 0.39611 0.39789 0.39877 0.40234 0.41404 0.41673 0.42833 0.43271 0.43880 0.44261 0.44779 0.45159 0.46280 0.47260 0.47668 0.48676 0.49435 0.49748 0.50225 0.50981 0.51176 0.51846 0.54180 0.54614 0.54987 0.55633 0.58000 0.58818 0.59268 0.59748 0.60454 0.61227 0.61643 0.62010 0.62827 0.63766 0.64489 0.65380 0.66908 0.67379 0.69690 0.72510 0.73250 0.75028 0.76271 0.76539 0.79528 0.80120 0.81568 0.83086 0.84430 0.85626 0.86181 0.86251 0.86941 0.88032 0.88929 0.89415 0.90301 0.91516 0.92294 0.92538 0.93235 0.93995 0.94949 0.95158 0.96093 0.97624 0.97997 0.99248 1.00004 1.00462 1.01257 1.01973 1.03329 1.03911 1.06350 1.06788 1.07432 1.07777 1.08504 1.09895 1.10544 1.11475 1.12227 1.12745 1.13144 1.13689 1.14768 1.15488 1.15584 1.15925 1.16358 1.17652 1.18184 1.18475 1.19415 1.19998 1.20744 1.21008 1.22964 1.24218 1.26161 1.27569 1.29126 1.32303 1.33452 1.35742 1.36340 1.40112 1.41523 1.47628 1.51079 1.65457 1.69647 1.73330 1.75329 1.77138 1.79574 22.30361 22.45299 22.51923 22.53575 22.54030 22.54400 22.55782 22.56222 22.59710 22.60184 22.61638 22.64115 22.66700 22.67153 22.68974 22.70935 22.73111 22.74652 22.75502 22.78080 22.82168 22.88312 31.57575 41.48703 41.55945 41.56522 41.57722 41.58588</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">O O O O O N C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.312523 -0.301370 -0.455467 -0.298912 -0.300453 -0.108214 -0.154397 0.028547 -0.691253 0.262915 -0.420105 0.157361 -0.541089 0.456454 0.146673 0.316477 -0.017943 -0.643590 -0.060446 -0.649168 -0.506124 -0.577391 0.202803 0.184350 -0.525303 -0.527961 -0.530347 -0.530027 0.206816 0.244424 0.231036 0.196324 0.213007 0.246911 0.231171 0.188524 0.228573 0.225586 0.259308 0.314579 0.250926 0.203704 0.339241 0.222493 0.224027 0.259807 0.241089 0.220839 0.246826 0.226706 0.220760 0.257809 0.219864 0.248735 0.227415</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 O N C 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">-0.312523 -0.301370 -0.116226 -0.298912 -0.300453 -0.108214 0.052419 0.028547 -0.215793 0.262915 -0.010774 0.157361 -0.063007 0.456454 0.146673 0.316477 -0.017943 -0.000907 -0.060446 -0.389860 -0.191544 -0.122760 0.202803 0.184350 0.181023 0.180794 0.174928 0.165987</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.80996555e-01 -9.70917991e-03 -1.67481404e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.91446845e+02 -1.47169792e+00 2.96481152e+02 -1.21777362e+00 -4.52908733e+00 1.59664514e+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">-2.0145 -0.0007 -0.0005 0.0005 3.5388 8.4433 29.3712 34.1312 42.4411</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="159">29.2976 34.0731 42.4328 46.8660 63.2568 80.2406 84.5706 86.1289 90.9449 102.8682 111.0541 138.6793 143.6189 155.9299 157.6930 163.8477 177.2205 179.5685 188.9880 200.4567 220.6816 229.8334 234.5815 264.2184 266.1753 280.3382 281.7601 294.3477 299.8638 318.0096 339.6239 347.6374 365.3352 372.7594 400.3725 411.2070 444.3343 448.7393 459.2053 482.4798 495.0283 504.5349 526.3048 539.5246 573.6396 603.5307 629.0692 675.0645 682.9323 707.0042 714.2246 725.9167 733.1335 750.3600 772.0386 800.7110 825.9251 838.4247 887.4032 900.1695 905.2251 916.8648 921.7877 927.3519 945.1880 965.1334 975.5095 989.0149 1001.2950 1020.1572 1045.2586 1070.6402 1076.4407 1089.7155 1096.3541 1108.4292 1112.6116 1112.9774 1114.7517 1117.7331 1129.0110 1148.8002 1150.5739 1153.5884 1155.9329 1158.2853 1166.1262 1177.1249 1186.1375 1208.8445 1216.3247 1229.2131 1233.1539 1241.4259 1257.7614 1267.9879 1294.4122 1313.2347 1315.4959 1336.1183 1341.2917 1356.7615 1368.5085 1372.8949 1384.1781 1400.5217 1410.1658 1423.5566 1427.2982 1430.9879 1434.3811 1441.6018 1449.9286 1450.9056 1453.4524 1456.6022 1457.8606 1458.7570 1462.4096 1468.4908 1476.5599 1476.7817 1477.9485 1481.5609 1482.8917 1484.0778 1486.8702 1490.8345 1550.8412 1573.7078 1590.7890 1615.0648 2776.6871 2845.7852 2861.0246 2965.5940 2967.6513 2970.3828 2972.4128 2972.7010 2973.2909 2980.1294 3033.3779 3036.1345 3039.9363 3042.3261 3059.3051 3063.6940 3070.7163 3071.3071 3074.9847 3091.1815 3114.8914 3115.1846 3116.9969 3120.8629 3143.8906 3196.5135 3536.6672</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="159">4.0947 3.8732 4.0384 3.6538 3.4234 3.7376 3.5636 2.8804 3.6862 2.9108 3.3501 2.0228 3.1391 1.2583 1.1499 1.2892 1.3570 1.6414 1.9038 2.6745 3.0015 2.7409 4.1039 3.8220 2.5047 3.8473 1.1741 4.8280 5.0141 3.7858 3.8776 3.9507 4.3136 4.2371 5.2702 3.7728 4.3399 4.9229 4.4722 3.5606 4.4137 4.0172 3.5662 4.5190 4.8269 5.4275 4.9326 5.7543 5.4118 4.0274 5.7092 5.7235 5.5107 3.4221 4.2536 4.8878 3.9395 3.4180 1.5498 5.5138 3.6075 2.2327 3.5402 4.1424 4.8199 3.9653 3.0272 2.5342 3.0086 2.4696 1.9850 2.5872 4.6432 2.2665 2.7412 1.2507 1.2442 1.4138 1.2456 1.2649 2.5211 1.4786 1.5784 1.3967 1.4003 1.4407 1.7796 1.8308 1.3563 1.3494 1.4007 1.6854 2.5178 1.5140 3.3424 1.3369 1.6433 4.1361 1.5929 1.7958 2.3994 3.1399 3.8701 1.5898 3.3129 1.4499 1.9264 1.3872 1.3539 1.5332 1.1862 1.5102 1.3453 1.5819 1.1690 1.0757 1.0627 1.0911 1.0600 1.0695 1.0568 1.0568 1.1093 1.0598 1.0622 1.1442 1.0527 3.0010 8.3158 8.6827 9.5002 7.3977 1.0778 1.0677 1.0606 1.0308 1.0615 1.0297 1.0327 1.0339 1.0575 1.0646 1.0869 1.0736 1.0989 1.1004 1.1041 1.0958 1.1028 1.1051 1.1036 1.0992 1.1030 1.1021 1.1034 1.1032 1.0916 1.0915 1.0662</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="159">0.0021 0.0026 0.0043 0.0047 0.0081 0.0142 0.0150 0.0126 0.0180 0.0181 0.0243 0.0229 0.0381 0.0180 0.0168 0.0204 0.0251 0.0312 0.0401 0.0633 0.0861 0.0853 0.1331 0.1572 0.1046 0.1781 0.0549 0.2465 0.2656 0.2256 0.2635 0.2813 0.3392 0.3469 0.4977 0.3759 0.5048 0.5841 0.5556 0.4883 0.6372 0.6025 0.5820 0.7750 0.9358 1.1648 1.1501 1.5450 1.4871 1.1861 1.7159 1.7770 1.7451 1.1352 1.4938 1.8463 1.5833 1.4156 0.7191 2.6324 1.7417 1.1058 1.7723 2.0989 2.5370 2.1762 1.6973 1.4605 1.7772 1.5143 1.2778 1.7473 3.1699 1.5858 1.9413 0.9054 0.9074 1.0318 0.9120 0.9311 1.8934 1.1497 1.2311 1.0951 1.1024 1.1389 1.4258 1.4947 1.1242 1.1618 1.2209 1.5004 2.2558 1.3747 3.1154 1.2664 1.6223 4.2027 1.6241 1.8888 2.5433 3.4054 4.2704 1.7655 3.7397 1.6756 2.2570 1.6564 1.6251 1.8498 1.4379 1.8492 1.6663 1.9621 1.4550 1.3447 1.3307 1.3680 1.3357 1.3588 1.3575 1.3579 1.4277 1.3706 1.3761 1.4848 1.3712 3.9299 11.7839 12.6693 14.1648 11.3691 4.8959 5.0946 5.1152 5.3414 5.5083 5.3527 5.3758 5.3829 5.5083 5.5707 5.8924 5.8309 5.9832 6.0011 6.0883 6.0600 6.1268 6.1416 6.1481 6.1884 6.3052 6.3015 6.3162 6.3305 6.3569 6.5708 7.8574</array>
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                        x3="3.898056"
                        y3="-0.619133"
                        z3="-0.09875"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.440071"
                        y3="0.662376"
                        z3="0.317765"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.094736"
                        y3="3.405047"
                        z3="-1.547622"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.851889"
                        y3="3.773209"
                        z3="0.932356"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.96604"
                        y3="-0.926377"
                        z3="1.163321"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.2280"
                        y3="2.190969"
                        z3="-0.294466"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.229941"
                        y3="-2.387075"
                        z3="1.088312"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.17254"
                        y3="-2.165479"
                        z3="-1.954536"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.025222"
                        y3="-3.339631"
                        z3="-0.917854"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.686686"
                        y3="-2.992766"
                        z3="1.635674"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.529644"
                        y3="-4.017119"
                        z3="0.429413"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.465346"
                        y3="-1.642437"
                        z3="0.627278"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.989468"
                        y3="-2.13349"
                        z3="-1.023823"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.706552"
                        y3="-4.816787"
                        z3="1.121663"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.246158"
                        y3="-4.946594"
                        z3="-0.612604"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.867466"
                        y3="-5.461212"
                        z3="-0.094261"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.322786"
                        y3="-2.559464"
                        z3="-0.837366"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.743187"
                        y3="1.935641"
                        z3="0.666562"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.901467"
                        y3="1.859939"
                        z3="-0.659524"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.204357"
                        y3="0.089985"
                        z3="-0.870977"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.198494"
                        y3="0.95609"
                        z3="1.132469"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.307506"
                        y3="2.747901"
                        z3="-2.34178"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.570468"
                        y3="4.270568"
                        z3="-1.40354"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.115355"
                        y3="3.740118"
                        z3="-1.802323"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.47985"
                        y3="3.247528"
                        z3="1.676184"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.273559"
                        y3="4.765763"
                        z3="0.709407"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.815182"
                        y3="3.871756"
                        z3="1.302175"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.018683"
                        y3="-1.157655"
                        z3="0.939418"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.545652"
                        y3="-1.697699"
                        z3="1.83644"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.875309"
                        y3="0.069146"
                        z3="1.632987"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.628873"
                        y3="2.682753"
                        z3="-1.084784"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.837454"
                        y3="1.38196"
                        z3="-0.738082"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.873924"
                        y3="2.93207"
                        z3="0.20117"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a28 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">358.2390999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H27NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-10,16,24H,6-8,11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,27,28,26,25,13,11,9,20,21,22,14,10,15,16,7,23,24,8,12,19,17,6,3,4,5,2,1/CRV:9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:55OOOOONCC3CC3CC3CC3C3C3C3CC3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s6;s8;s10s11;s9;s12s14;s10;s1s12;s6;s2s16s17;s14;s15;s3s16;s4s20;s5s21s23;s1;s2;s4;s5;s7;s9;s9;s11;s11;s13;s13;s18;s18;s18;s20;s21;s22;s22;s3;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
