<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000049676</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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="-0.2481"
                        y3="-0.1015"
                        z3="0.2072"/>
                  <atom elementType="O" id="a2" x3="4.4481" y3="0.6565" z3="0.2814"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.2884"
                        y3="-4.0837"
                        z3="-0.4429"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.7781"
                        y3="2.2366"
                        z3="-0.4024"/>
                  <atom elementType="C" id="a5" x3="1.8272" y3="1.7267" z3="0.4807"/>
                  <atom elementType="C" id="a6" x3="2.0814" y3="0.2720" z3="0.2433"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.0156"
                        y3="-0.6187"
                        z3="0.1100"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.2599"
                        y3="-1.9702"
                        z3="-0.1110"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1631"
                        y3="2.0682"
                        z3="-1.8028"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.5060"
                        y3="3.6437"
                        z3="-0.1121"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.3924"
                        y3="-0.1959"
                        z3="0.1544"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.1178"
                        y3="-2.8866"
                        z3="-0.2490"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.2437"
                        y3="-2.2874"
                        z3="-0.1395"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.3263"
                        y3="-0.9601"
                        z3="0.0830"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5719"
                        y3="-2.4432"
                        z3="-0.2001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.6370"
                        y3="-1.5515"
                        z3="-0.0671"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.0713"
                        y3="2.5988"
                        z3="-2.7121"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.0490"
                        y3="3.8015"
                        z3="1.3254"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.6090"
                        y3="-0.2561"
                        z3="0.2163"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.3908"
                        y3="-3.2425"
                        z3="-0.3020"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.2034"
                        y3="-0.1203"
                        z3="1.4712"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.2329"
                        y3="0.2776"
                        z3="-0.9115"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.9625"
                        y3="0.8588"
                        z3="1.5960"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.4209"
                        y3="0.5486"
                        z3="1.5981"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.4503"
                        y3="0.9466"
                        z3="-0.7847"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.0442"
                        y3="1.0820"
                        z3="0.4701"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.5418"
                        y3="1.7927"
                        z3="1.5365"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.7348"
                        y3="2.3298"
                        z3="0.3569"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.1069"
                        y3="2.5806"
                        z3="-2.0301"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.2982"
                        y3="1.0143"
                        z3="-2.0664"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.3762"
                        y3="4.2839"
                        z3="-0.3028"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.3231"
                        y3="4.0200"
                        z3="-0.7192"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.7831"
                        y3="-3.4948"
                        z3="-0.3725"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.6566"
                        y3="-1.9209"
                        z3="-0.1379"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.9208"
                        y3="2.2418"
                        z3="-2.4151"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.0601"
                        y3="3.6918"
                        z3="-2.7665"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.2468"
                        y3="2.2449"
                        z3="-3.7347"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.7204"
                        y3="3.0689"
                        z3="1.5938"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.8746"
                        y3="3.7317"
                        z3="2.0403"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.3912"
                        y3="4.7962"
                        z3="1.4615"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.3479"
                        y3="-4.0194"
                        z3="0.4687"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.3446"
                        y3="-3.7259"
                        z3="-1.2836"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.3691"
                        y3="-2.7606"
                        z3="-0.2233"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.7292"
                        y3="-0.5299"
                        z3="2.3597"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.7816"
                        y3="0.1811"
                        z3="-1.8961"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.3860"
                        y3="-0.0722"
                        z3="1.9857"/>
                  <atom elementType="H"
                        id="a47"
                        x3="4.1825"
                        y3="1.2259"
                        z3="2.2703"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.7572"
                        y3="1.6079"
                        z3="1.5408"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.8833"
                        y3="0.6543"
                        z3="2.5751"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.9355"
                        y3="1.3625"
                        z3="-1.6628"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.9920"
                        y3="1.6031"
                        z3="0.5689"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
               </bondArray>
               <formula concise="C 22 H 25 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</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/C22H25NO3/c1-5-23(6-2)14-18-19(25-4)13-12-17-20(24)15(3)21(26-22(17)18)16-10-8-7-9-11-16/h7-13H,5-6,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,20,23,9,10,26,24,25,21,22,15,16,5,13,19,8,6,11,12,14,7,4,3,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:51OOO1NCC3C3C3CCC3C3C3C3C3C3CCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s7;s4;s4;s2s6;s3s8;s12;s1s13;s8;s11s15;s9;s10;s14;s13;s19;s19;s2;s21;s22;s24s25;s5;s5;s9;s9;s10;s10;s15;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;s26;/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-14597.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=000049676.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">000049676</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 11 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">7 14 11 23 12 5 9 10 6 27 28 7 11 8 12 15 17 29 30 18 31 32 16 13 14 20 19 16 33 34 35 36 37 38 39 40 21 22 41 42 43 24 44 25 45 46 47 48 26 49 26 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.3689 1.3839 1.3628 1.4261 1.2246 1.463 1.4621 1.4623 1.4957 1.0957 1.0967 1.3954 1.3948 1.3911 1.4708 1.3975 1.5167 1.0977 1.0947 1.5166 1.097 1.0943 1.3952 1.4915 1.3484 1.5015 1.4693 1.3954 1.0864 1.0868 1.0954 1.0944 1.0962 1.0958 1.0943 1.0962 1.3952 1.395 1.0952 1.0951 1.0934 1.3949 1.0872 1.3949 1.0874 1.0945 1.0945 1.0935 1.3948 1.0861 1.3948 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">7 11 5 5 9 4 4 4 6 6 27 5 5 7 1 1 6 7 7 12 4 4 4 17 17 29 4 4 4 18 18 31 2 2 6 3 3 8 12 12 14 1 1 13 8 8 16 11 11 15 9 9 9 35 35 36 10 10 10 38 38 39 14 14 21 13 13 13 41 41 42 19 19 24 19 19 25 2 2 2 46 46 47 21 21 26 22 22 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">14 23 9 10 10 6 27 28 27 28 28 7 11 11 6 8 8 12 15 15 17 29 30 29 30 30 18 31 32 31 32 32 6 16 16 8 13 13 14 20 20 13 19 19 16 33 33 15 34 34 35 36 37 36 37 37 38 39 40 39 40 40 21 22 22 41 42 43 42 43 43 24 44 44 25 45 45 46 47 48 47 48 48 26 49 49 26 50 50 25 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">118.5845 117.0045 110.437 110.4245 110.4862 111.4095 111.954 109.4889 104.8209 112.1031 106.9303 120.4096 119.7431 119.8473 117.2039 122.7163 120.0798 118.9389 120.2542 120.8069 110.1441 111.7753 111.963 109.3584 106.3358 107.0623 110.1428 112.2991 111.2065 110.0639 105.1739 107.6902 120.8199 119.1249 120.0552 121.0466 122.1054 116.8479 117.6126 115.7139 126.6717 125.2975 112.0097 122.6923 119.6181 121.3499 119.032 120.1454 120.3373 119.5173 112.0488 112.7403 109.3336 109.2502 107.0196 106.122 111.9735 112.6576 109.4561 109.091 107.1145 106.2433 120.0123 120.0279 119.9598 110.1913 110.2155 113.2919 108.4203 107.2807 107.2658 120.0229 120.8344 119.1427 120.022 120.8282 119.1498 110.3111 111.0051 108.2274 109.9804 108.6312 108.6184 119.99 120.0074 120.0026 119.9961 120.006 119.9979 120.0092 119.9927 119.9981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">14 14 7 7 23 23 11 11 11 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 4 4 27 27 28 28 5 5 11 11 5 5 7 7 1 1 6 6 7 7 15 15 7 7 12 12 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 2 2 6 6 3 3 8 8 12 12 20 20 12 12 12 14 14 14 1 1 13 13 8 8 33 33 14 14 22 22 14 14 21 21 19 19 44 44 19 19 45 45 21 21 49 49 22 22 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">7 7 14 14 11 11 23 23 23 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 13 13 13 13 14 14 14 14 20 20 20 20 20 20 19 19 19 19 16 16 16 16 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">6 8 13 19 6 16 46 47 48 6 27 28 6 27 28 17 29 30 17 29 30 18 31 32 18 31 32 7 11 7 11 7 11 1 8 1 8 2 16 2 16 12 15 12 15 3 13 3 13 16 33 16 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 15 34 15 34 14 20 14 20 1 19 1 19 41 42 43 41 42 43 21 22 21 22 11 34 11 34 24 44 24 44 25 45 25 45 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-179.8249 0.1346 -0.5158 179.7461 90.0043 -89.996 64.7274 -57.4409 -176.5518 -59.9954 -177.0145 64.5797 177.504 60.485 -57.9208 -179.9981 -58.2128 61.9049 -57.5337 64.2515 -175.6308 -59.9966 63.0541 -176.188 177.5317 -59.4177 61.3403 -45.0078 134.9732 76.2667 -103.7523 -168.1017 11.8794 -0.0563 179.983 179.9627 0.002 0.0088 -179.9909 179.99 -0.0098 0.0993 -179.9307 -179.9423 0.0277 -179.9225 -0.0068 0.1076 -179.9767 -0.0494 -179.9855 179.9201 -0.016 -47.317 76.4246 -165.7916 -170.526 -46.7844 70.9994 74.1932 -162.0652 -44.2814 -47.0775 76.3318 -165.7033 -171.4271 -48.0177 69.9471 72.8359 -163.7548 -45.7899 179.9881 -0.0463 -0.0122 179.9535 179.5952 -0.8494 -0.3196 179.2359 0.6 -179.6885 -178.9006 0.8109 60.31 -59.3069 -179.4975 -120.1811 120.202 0.0113 -90.2403 89.7219 90.0137 -90.0241 0.0416 -179.9243 179.9791 0.0132 179.9695 0.0178 0.0073 -179.9444 -179.9638 -0.0424 -0.0016 179.9198 -0.0076 -179.9904 179.9449 -0.0379 -0.0039 179.9641 -179.9265 0.0414 0.0022 -179.9803 179.985 0.0026 0.0035 179.986 -179.9644 0.018</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">276</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 21321 NPrTT= 108501 LenC2= 18718 LenP2D= 57735.</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= 310 RedAO= T EigKep= 2.81D-04 NBF= 310</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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 22 out of a maximum of 276</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="147">0.00142 0.00373 0.00504 0.00668 0.00724 0.00863 0.00867 0.01092 0.01203 0.01231 0.01577 0.01626 0.01710 0.01869 0.01894 0.02073 0.02114 0.02137 0.02143 0.02151 0.02155 0.02157 0.02159 0.02160 0.02163 0.02165 0.02205 0.02261 0.02322 0.02429 0.02642 0.02880 0.03275 0.04239 0.04352 0.04806 0.05449 0.05513 0.05572 0.05613 0.05762 0.05784 0.05812 0.06752 0.07017 0.07438 0.09511 0.09670 0.10079 0.10343 0.10794 0.12988 0.13099 0.14084 0.14993 0.15882 0.15915 0.15964 0.15988 0.15999 0.16000 0.16000 0.16001 0.16008 0.16016 0.16028 0.16039 0.16052 0.16073 0.16109 0.16164 0.16201 0.16658 0.17789 0.19016 0.21976 0.22010 0.22292 0.22538 0.22935 0.23228 0.23593 0.24430 0.24588 0.24715 0.24863 0.25003 0.25064 0.25335 0.25422 0.25808 0.30305 0.30738 0.31262 0.32026 0.32237 0.32624 0.33428 0.33830 0.33980 0.34061 0.34091 0.34102 0.34132 0.34189 0.34213 0.34236 0.34252 0.34309 0.34316 0.34323 0.34411 0.34413 0.34446 0.34661 0.34780 0.34995 0.35163 0.35229 0.35266 0.35274 0.35291 0.35367 0.35541 0.36467 0.36698 0.37087 0.38226 0.38814 0.41178 0.42239 0.42750 0.42898 0.44529 0.45810 0.46149 0.46430 0.46481 0.46736 0.46850 0.47016 0.47908 0.49307 0.52699 0.55035 0.60177 0.89112</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.21787451D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00151679 0.00000239 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000173 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="266">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000083 0.000020 0.008547 0.001517</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">-4.750384e-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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 11 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">7 14 11 23 12 5 9 10 6 27 28 7 11 8 12 15 17 29 30 18 31 32 16 13 14 20 19 16 33 34 35 36 37 38 39 40 21 22 41 42 43 24 44 25 45 46 47 48 26 49 26 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.3976 1.4109 1.402 1.4664 1.2803 1.5012 1.4919 1.4922 1.5186 1.1037 1.1143 1.4164 1.4211 1.4183 1.4795 1.4164 1.5404 1.1208 1.1043 1.5411 1.1231 1.1044 1.4265 1.4832 1.3869 1.5132 1.4819 1.4007 1.0946 1.0931 1.1046 1.1047 1.1058 1.1039 1.1042 1.1057 1.4216 1.4252 1.107 1.1029 1.1026 1.411 1.0931 1.4096 1.0963 1.1067 1.1066 1.0997 1.4139 1.0955 1.4152 1.0958 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">7 11 5 5 9 4 4 4 6 6 27 5 5 7 1 1 6 7 7 12 4 4 4 17 17 29 4 4 4 18 18 31 2 2 6 3 3 8 12 12 14 1 1 13 8 8 16 11 11 15 9 9 9 35 35 36 10 10 10 38 38 39 14 14 21 13 13 13 41 41 42 19 19 24 19 19 25 2 2 2 46 46 47 21 21 26 22 22 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">14 23 9 10 10 6 27 28 27 28 28 7 11 11 6 8 8 12 15 15 17 29 30 29 30 30 18 31 32 31 32 32 6 16 16 8 13 13 14 20 20 13 19 19 16 33 33 15 34 34 35 36 37 36 37 37 38 39 40 39 40 40 21 22 22 41 42 43 42 43 43 24 44 44 25 45 45 46 47 48 47 48 48 26 49 49 26 50 50 25 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">120.8657 118.2487 112.1323 110.3311 111.3083 114.2351 106.8518 111.0493 107.9616 108.4583 108.0692 121.6018 122.112 116.2375 116.0762 120.2304 123.6875 120.5236 117.8895 121.582 113.1273 111.2788 107.2698 109.8903 108.3615 106.6272 114.3004 110.7279 107.2558 109.1651 108.3562 106.721 115.4149 122.9088 121.6757 121.8468 121.7729 116.3611 119.9988 115.9843 123.9713 121.8569 108.9842 129.1095 120.7715 117.5398 121.6883 119.7362 120.6349 119.6286 110.0339 112.7511 109.9553 108.2515 108.4115 107.3058 110.6848 112.6516 109.6867 108.0788 108.3483 107.24 122.3898 118.638 118.9644 111.7276 108.2386 112.3842 106.2268 108.2747 109.8021 120.4017 120.0979 119.4714 120.3032 118.8819 120.8145 111.3142 111.2912 104.8685 109.7907 109.7167 109.749 120.3548 119.5826 120.0607 120.4029 119.6165 119.9807 119.5575 120.1689 120.2716</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="120">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">14 14 7 7 23 23 11 11 11 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 4 4 27 27 28 28 5 5 11 11 5 5 7 7 1 1 6 6 7 7 15 15 7 7 12 12 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 2 2 6 6 3 3 8 8 12 12 20 20 12 12 12 14 14 14 1 1 13 13 8 8 33 33 14 14 22 22 14 14 21 21 19 19 44 44 19 19 45 45 21 21 49 49 22 22 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">7 7 14 14 11 11 23 23 23 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 13 13 13 13 14 14 14 14 20 20 20 20 20 20 19 19 19 19 16 16 16 16 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">6 8 13 19 6 16 46 47 48 6 27 28 6 27 28 17 29 30 17 29 30 18 31 32 18 31 32 7 11 7 11 7 11 1 8 1 8 2 16 2 16 12 15 12 15 3 13 3 13 16 33 16 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 15 34 15 34 14 20 14 20 1 19 1 19 41 42 43 41 42 43 21 22 21 22 11 34 11 34 24 44 24 44 25 45 25 45 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">176.4277 -4.4282 2.8756 -174.7843 179.7979 -0.4868 61.3495 -61.4786 -180.0778 -55.9826 -175.3043 67.0614 179.3332 60.0115 -57.6228 165.4393 -70.2725 46.0007 -70.4189 53.8693 170.1425 -61.8384 61.9414 178.0241 173.0071 -63.2131 52.8696 -71.4006 111.235 47.2936 -130.0708 164.1622 -13.2022 1.2651 -177.8462 178.7764 -0.3349 -2.8964 177.3844 179.6061 -0.113 2.219 -178.5776 -178.7049 0.4985 179.8246 1.392 0.6511 -177.7815 -0.2091 -179.9933 178.9854 -0.7988 -53.2749 67.6825 -172.6189 -178.3172 -57.3598 62.3388 65.5339 -173.5087 -53.81 -50.7846 70.3464 -170.287 -175.3991 -54.2681 65.0985 68.7365 -170.1325 -50.7659 -179.3159 0.4906 0.382 -179.8115 178.6357 -3.7219 -2.9305 174.712 0.9084 178.0563 -176.5361 0.6118 92.2168 -24.4014 -145.8327 -90.2452 153.1366 31.7053 -148.024 30.9439 34.5376 -146.4944 -0.2119 -180.0204 179.5632 -0.2453 -179.9527 2.0163 1.0826 -176.9484 179.588 -0.6545 -1.4081 178.3494 -0.0179 -179.5152 178.0254 -1.4719 0.6719 -179.3166 -179.0808 0.9307 -0.7347 179.7692 178.7602 -0.7359 0.4071 179.9027 -179.6044</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.2481"
                                 y3="-0.1015"
                                 z3="0.2072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="4.4481" y3="0.6565" z3="0.2814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.2884"
                                 y3="-4.0837"
                                 z3="-0.4429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.7781"
                                 y3="2.2366"
                                 z3="-0.4024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.8272" y3="1.7267" z3="0.4807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="2.0814" y3="0.2720" z3="0.2433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.0156"
                                 y3="-0.6187"
                                 z3="0.1100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.2599"
                                 y3="-1.9702"
                                 z3="-0.1110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.1631"
                                 y3="2.0682"
                                 z3="-1.8028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.5060"
                                 y3="3.6437"
                                 z3="-0.1121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.3924"
                                 y3="-0.1959"
                                 z3="0.1544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.1178"
                                 y3="-2.8866"
                                 z3="-0.2490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.2437"
                                 y3="-2.2874"
                                 z3="-0.1395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.3263"
                                 y3="-0.9601"
                                 z3="0.0830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.5719"
                                 y3="-2.4432"
                                 z3="-0.2001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.6370"
                                 y3="-1.5515"
                                 z3="-0.0671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.0713"
                                 y3="2.5988"
                                 z3="-2.7121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.0490"
                                 y3="3.8015"
                                 z3="1.3254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.6090"
                                 y3="-0.2561"
                                 z3="0.2163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.3908"
                                 y3="-3.2425"
                                 z3="-0.3020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.2034"
                                 y3="-0.1203"
                                 z3="1.4712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.2329"
                                 y3="0.2776"
                                 z3="-0.9115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.9625"
                                 y3="0.8588"
                                 z3="1.5960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.4209"
                                 y3="0.5486"
                                 z3="1.5981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.4503"
                                 y3="0.9466"
                                 z3="-0.7847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.0442"
                                 y3="1.0820"
                                 z3="0.4701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.5418"
                                 y3="1.7927"
                                 z3="1.5365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.7348"
                                 y3="2.3298"
                                 z3="0.3569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.1069"
                                 y3="2.5806"
                                 z3="-2.0301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.2982"
                                 y3="1.0143"
                                 z3="-2.0664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.3762"
                                 y3="4.2839"
                                 z3="-0.3028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.3231"
                                 y3="4.0200"
                                 z3="-0.7192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.7831"
                                 y3="-3.4948"
                                 z3="-0.3725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.6566"
                                 y3="-1.9209"
                                 z3="-0.1379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.9208"
                                 y3="2.2418"
                                 z3="-2.4151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.0601"
                                 y3="3.6918"
                                 z3="-2.7665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.2468"
                                 y3="2.2449"
                                 z3="-3.7347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.7204"
                                 y3="3.0689"
                                 z3="1.5938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.8746"
                                 y3="3.7317"
                                 z3="2.0403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.3912"
                                 y3="4.7962"
                                 z3="1.4615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.3479"
                                 y3="-4.0194"
                                 z3="0.4687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.3446"
                                 y3="-3.7259"
                                 z3="-1.2836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.3691"
                                 y3="-2.7606"
                                 z3="-0.2233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.7292"
                                 y3="-0.5299"
                                 z3="2.3597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.7816"
                                 y3="0.1811"
                                 z3="-1.8961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.3860"
                                 y3="-0.0722"
                                 z3="1.9857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.1825"
                                 y3="1.2259"
                                 z3="2.2703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.7572"
                                 y3="1.6079"
                                 z3="1.5408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.8833"
                                 y3="0.6543"
                                 z3="2.5751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.9355"
                                 y3="1.3625"
                                 z3="-1.6628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.9920"
                                 y3="1.6031"
                                 z3="0.5689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 25 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.24029999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H25NO3/c1-5-23(6-2)14-18-19(25-4)13-12-17-20(24)15(3)21(26-22(17)18)16-10-8-7-9-11-16/h7-13H,5-6,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,20,23,9,10,26,24,25,21,22,15,16,5,13,19,8,6,11,12,14,7,4,3,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:51OOO1NCC3C3C3CCC3C3C3C3C3C3CCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s7;s4;s4;s2s6;s3s8;s12;s1s13;s8;s11s15;s9;s10;s14;s13;s19;s19;s2;s21;s22;s24s25;s5;s5;s9;s9;s10;s10;s15;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2700695 0.1706215 0.1223270</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-9.97302 -9.96678 -9.96386 -9.94938 -9.92003 -9.91569 -9.91490 -9.91278 -9.91087 -9.91087 -9.91054 -9.91010 -9.90970 -9.90945 -9.90780 -9.90461 -9.90416 -9.90250 -9.88332 -9.87278 -9.87221 -1.03169 -0.98824 -0.95090 -0.85016 -0.80542 -0.79462 -0.75370 -0.71981 -0.71138 -0.68912 -0.68865 -0.68835 -0.66361 -0.65073 -0.63605 -0.60629 -0.59220 -0.57205 -0.55799 -0.55713 -0.54632 -0.52995 -0.50559 -0.50033 -0.48844 -0.46506 -0.45969 -0.45553 -0.43648 -0.42608 -0.42513 -0.42294 -0.41545 -0.41168 -0.40400 -0.39918 -0.39156 -0.38750 -0.38393 -0.37899 -0.37063 -0.37021 -0.36336 -0.35470 -0.34628 -0.34130 -0.33777 -0.33312 -0.32998 -0.32700 -0.32281 -0.31653 -0.31606 -0.31260 -0.30729 -0.30545 -0.29602 -0.29201 -0.28696 -0.28005 -0.23885 -0.23765 -0.23690 -0.22946 -0.21978 -0.20308 -0.18691 -0.15159</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="216">-0.07492 -0.04675 -0.04552 -0.03929 -0.02352 0.04035 0.05979 0.07086 0.08111 0.08464 0.09163 0.09563 0.10184 0.10260 0.10965 0.11713 0.12458 0.12622 0.12962 0.13273 0.13677 0.13940 0.14555 0.14795 0.15289 0.15309 0.15795 0.16111 0.16440 0.16571 0.16649 0.17272 0.18020 0.18233 0.18491 0.19308 0.19519 0.19763 0.19980 0.20262 0.20809 0.21143 0.21889 0.21961 0.22203 0.22587 0.23021 0.23304 0.23827 0.24218 0.24873 0.25504 0.26206 0.26750 0.26900 0.27268 0.28229 0.28540 0.28881 0.29369 0.29522 0.30287 0.30919 0.31817 0.32119 0.32192 0.33135 0.33282 0.33858 0.34405 0.34845 0.35214 0.35402 0.36277 0.36513 0.36903 0.37163 0.38500 0.38635 0.38778 0.39652 0.40277 0.40516 0.40993 0.41503 0.41994 0.42223 0.42866 0.43243 0.43540 0.43674 0.44088 0.45274 0.45581 0.46214 0.47430 0.47921 0.48283 0.49397 0.49914 0.50405 0.50933 0.51775 0.52415 0.53345 0.53891 0.55780 0.56167 0.56800 0.57877 0.58417 0.59941 0.60526 0.61347 0.62869 0.64259 0.64747 0.65267 0.65646 0.67836 0.68090 0.70156 0.71245 0.73228 0.74840 0.75253 0.77254 0.78914 0.81155 0.82020 0.82796 0.85284 0.86601 0.87286 0.88050 0.89125 0.89803 0.91548 0.92083 0.92184 0.92749 0.93749 0.94978 0.95473 0.95946 0.97159 0.98198 0.98740 1.01257 1.01989 1.03729 1.03940 1.04809 1.06809 1.07905 1.08120 1.08829 1.09640 1.10401 1.11043 1.11508 1.11876 1.12859 1.13953 1.14935 1.16601 1.17286 1.17874 1.19001 1.20371 1.20562 1.21358 1.21983 1.24302 1.26048 1.26556 1.28374 1.30613 1.33035 1.35411 1.36419 1.37074 1.40548 1.45113 1.49690 1.53429 1.59951 1.69848 1.74321 1.84481 22.30459 22.41311 22.49393 22.52085 22.53844 22.55364 22.55768 22.58564 22.59605 22.60516 22.62538 22.64844 22.66834 22.67069 22.67738 22.68186 22.68447 22.73191 22.74234 22.77059 22.80069 22.84141 31.56967 41.54378 41.57160 41.59082</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="310">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="310">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="310">-18.82705 -18.78115 -18.72607 -13.97455 -9.97409 -9.97302 -9.96678 -9.96386 -9.94938 -9.92003 -9.91569 -9.91490 -9.91278 -9.91087 -9.91087 -9.91054 -9.91010 -9.90970 -9.90945 -9.90780 -9.90461 -9.90416 -9.90250 -9.88332 -9.87278 -9.87221 -1.03169 -0.98824 -0.95090 -0.85016 -0.80542 -0.79462 -0.75370 -0.71981 -0.71138 -0.68912 -0.68865 -0.68835 -0.66361 -0.65073 -0.63605 -0.60629 -0.59220 -0.57205 -0.55799 -0.55713 -0.54632 -0.52995 -0.50559 -0.50033 -0.48844 -0.46506 -0.45969 -0.45553 -0.43648 -0.42608 -0.42513 -0.42294 -0.41545 -0.41168 -0.40400 -0.39918 -0.39156 -0.38750 -0.38393 -0.37899 -0.37063 -0.37021 -0.36336 -0.35470 -0.34628 -0.34130 -0.33777 -0.33312 -0.32998 -0.32700 -0.32281 -0.31653 -0.31606 -0.31260 -0.30729 -0.30545 -0.29602 -0.29201 -0.28696 -0.28005 -0.23885 -0.23765 -0.23690 -0.22946 -0.21978 -0.20308 -0.18691 -0.15159 -0.07492 -0.04675 -0.04552 -0.03929 -0.02352 0.04035 0.05979 0.07086 0.08111 0.08464 0.09163 0.09563 0.10184 0.10260 0.10965 0.11713 0.12458 0.12622 0.12962 0.13273 0.13677 0.13940 0.14555 0.14795 0.15289 0.15309 0.15795 0.16111 0.16440 0.16571 0.16649 0.17272 0.18020 0.18233 0.18491 0.19308 0.19519 0.19763 0.19980 0.20262 0.20809 0.21143 0.21889 0.21961 0.22203 0.22587 0.23021 0.23304 0.23827 0.24218 0.24873 0.25504 0.26206 0.26750 0.26900 0.27268 0.28229 0.28540 0.28881 0.29369 0.29522 0.30287 0.30919 0.31817 0.32119 0.32192 0.33135 0.33282 0.33858 0.34405 0.34845 0.35214 0.35402 0.36277 0.36513 0.36903 0.37163 0.38500 0.38635 0.38778 0.39652 0.40277 0.40516 0.40993 0.41503 0.41994 0.42223 0.42866 0.43243 0.43540 0.43674 0.44088 0.45274 0.45581 0.46214 0.47430 0.47921 0.48283 0.49397 0.49914 0.50405 0.50933 0.51775 0.52415 0.53345 0.53891 0.55780 0.56167 0.56800 0.57877 0.58417 0.59941 0.60526 0.61347 0.62869 0.64259 0.64747 0.65267 0.65646 0.67836 0.68090 0.70156 0.71245 0.73228 0.74840 0.75253 0.77254 0.78914 0.81155 0.82020 0.82796 0.85284 0.86601 0.87286 0.88050 0.89125 0.89803 0.91548 0.92083 0.92184 0.92749 0.93749 0.94978 0.95473 0.95946 0.97159 0.98198 0.98740 1.01257 1.01989 1.03729 1.03940 1.04809 1.06809 1.07905 1.08120 1.08829 1.09640 1.10401 1.11043 1.11508 1.11876 1.12859 1.13953 1.14935 1.16601 1.17286 1.17874 1.19001 1.20371 1.20562 1.21358 1.21983 1.24302 1.26048 1.26556 1.28374 1.30613 1.33035 1.35411 1.36419 1.37074 1.40548 1.45113 1.49690 1.53429 1.59951 1.69848 1.74321 1.84481 22.30459 22.41311 22.49393 22.52085 22.53844 22.55364 22.55768 22.58564 22.59605 22.60516 22.62538 22.64844 22.66834 22.67069 22.67738 22.68186 22.68447 22.73191 22.74234 22.77059 22.80069 22.84141 31.56967 41.54378 41.57160 41.59082</array>
                     <matrix cols="310"
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                                 z3="0.226631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.291723"
                                 y3="-2.515025"
                                 z3="0.27155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.524007"
                                 y3="-1.157913"
                                 z3="0.438551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.542406"
                                 y3="-2.382464"
                                 z3="0.220291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.547938"
                                 y3="-1.408691"
                                 z3="0.270866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.830488"
                                 y3="2.660649"
                                 z3="-3.028458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.567141"
                                 y3="4.064718"
                                 z3="0.947033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.812841"
                                 y3="-0.42741"
                                 z3="0.472714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.385173"
                                 y3="-3.541616"
                                 z3="0.070915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.993192"
                                 y3="-0.99118"
                                 z3="1.029387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.861842"
                                 y3="0.896384"
                                 z3="-0.053099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.563873"
                                 y3="0.635774"
                                 z3="0.361653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.198784"
                                 y3="-0.258108"
                                 z3="1.039016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.071429"
                                 y3="1.620069"
                                 z3="-0.046242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.246319"
                                 y3="1.046194"
                                 z3="0.49518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.733697"
                                 y3="1.892187"
                                 z3="1.519177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.364835"
                                 y3="2.410165"
                                 z3="0.977139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.52065"
                                 y3="3.019057"
                                 z3="-1.679845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.988904"
                                 y3="1.319562"
                                 z3="-1.794018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.353372"
                                 y3="4.490952"
                                 z3="-0.003024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.02208"
                                 y3="4.305769"
                                 z3="-1.129361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.777087"
                                 y3="-3.446384"
                                 z3="0.11454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.596567"
                                 y3="-1.710903"
                                 z3="0.207726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.076421"
                                 y3="2.031704"
                                 z3="-3.074614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.521814"
                                 y3="3.718821"
                                 z3="-3.102208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.455402"
                                 y3="2.437867"
                                 z3="-3.913113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.449584"
                                 y3="3.416605"
                                 z3="0.805797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.122735"
                                 y3="3.829087"
                                 z3="1.930008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.909515"
                                 y3="5.115339"
                                 z3="0.985562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.737854"
                                 y3="-3.958248"
                                 z3="1.033988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.963489"
                                 y3="-4.388887"
                                 z3="-0.495467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.2550"
                                 y3="-3.12901"
                                 z3="-0.466538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.964708"
                                 y3="-1.985459"
                                 z3="1.482747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.944276"
                                 y3="1.339967"
                                 z3="-0.457183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.795538"
                                 y3="0.128266"
                                 z3="-0.594094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.863895"
                                 y3="-0.008139"
                                 z3="1.210136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.102255"
                                 y3="1.59327"
                                 z3="0.413298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.098483"
                                 y3="-0.702502"
                                 z3="1.478622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.098895"
                                 y3="2.632914"
                                 z3="-0.463627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.185056"
                                 y3="1.611282"
                                 z3="0.500846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 25 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.24029999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H25NO3/c1-5-23(6-2)14-18-19(25-4)13-12-17-20(24)15(3)21(26-22(17)18)16-10-8-7-9-11-16/h7-13H,5-6,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,20,23,9,10,26,24,25,21,22,15,16,5,13,19,8,6,11,12,14,7,4,3,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:51OOO1NCC3C3C3CCC3C3C3C3C3C3CCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s7;s4;s4;s2s6;s3s8;s12;s1s13;s8;s11s15;s9;s10;s14;s13;s19;s19;s2;s21;s22;s24s25;s5;s5;s9;s9;s10;s10;s15;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2528129 0.1645792 0.1102453</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= 304 304 304 304 304 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 21321 NPrTT= 108501 LenC2= 18412 LenP2D= 56437.</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= 310 RedAO= T EigKep= 3.30D-04 NBF= 310</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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= 303 303 303 303 303 MxSgAt= 51 MxSgA2= 51.</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">-1131.71784622319</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.87499342250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157147199308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.90703265450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032039232003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.10807446647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.798958188031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.87768601909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.769611552626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.16147834649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.283792327396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.19698188543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035503538936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.20492363916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007941753736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.20608843778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001164798613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.20626310516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174667387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.20627237070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009265534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.20617095280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000101417899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.20617048451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000468290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.20617138949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000904981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.20617203705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000647560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.20617212938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.20617213592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.20617213622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.20617213632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.20617213627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000046</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">-1132.20617214</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.128459676708e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.426886831755e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.771905336607e+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=1177236367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      311292 IEndB=      311292 NGot=  4160749568 MDV=  2998553162</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2998553162 LenY=  2998456621</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=  48205 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.58345048e-01 1.59431103e+00 7.79592930e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012006593 0.002105163 0.006382683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019993484 0.023057446 -0.022708905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006260917 -0.073576806 -0.012016209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000415319 0.006197914 -0.003914070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004603733 -0.004460781 0.005994383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005313749 0.022441869 -0.000490302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018652132 0.001072721 0.000312688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016413345 -0.012652226 -0.001963644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012721343 -0.002758435 -0.007844306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016499775 -0.003099553 0.012025736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015557113 -0.016759615 0.002069751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013485574 0.050117489 0.008608986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021225536 -0.024845632 -0.005386811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017471585 0.010222023 0.001933523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016260943 0.000292894 -0.000818437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005194700 -0.019838210 -0.002771758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001753324 0.002973877 -0.016708420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001500286 0.011878857 0.011821803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008710444 0.000546602 0.000172423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005122349 0.006835399 0.001698607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000262332 -0.001699507 0.012448216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000260685 0.002910422 -0.012489363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007644085 0.003086136 0.012860576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004675213 0.000894923 0.009835349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004704490 0.003688924 -0.008895360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011504297 0.006521349 0.001247394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007393636 0.007045070 0.005227285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014811235 0.001743800 -0.000063317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013895836 0.006007078 -0.003267953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003117033 -0.007356421 0.005364763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012979103 0.009751435 -0.003474945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001367517 -0.002303116 -0.008329095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005389642 -0.005721183 -0.000967447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006182756 0.000689885 -0.000463839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004266930 -0.001721309 0.004678873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002128228 0.005866035 0.000344308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000943805 -0.001811866 -0.007173079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002414886 -0.005342311 -0.001195595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003892466 -0.001547851 0.005658263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002550394 0.006635647 0.001885667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002444481 -0.006554164 0.001766612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002602052 -0.005526309 -0.003837316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004340452 0.005395437 0.000921540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004325796 -0.002976464 0.003277972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004274668 -0.001741218 -0.004153251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002635036 -0.007298434 0.006253090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005895079 0.002016348 0.007841188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003384229 0.003550907 -0.002835540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002698586 0.000469358 0.005928140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002810567 0.002365395 -0.005403260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005886518 0.003211007 0.000612401</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073576806</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011007298</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">-1132.25527038168</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25529850770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028126029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25520858798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000089919728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25519942728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009160691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25520993403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010506750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25520996830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25521016357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25521017931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25521017971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25521017978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25521017982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1132.25521018</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.126568713490e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.308541510895e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.713872424063e+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=1177236367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      311292 IEndB=      311292 NGot=  4160749568 MDV=  2998553162</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2998553162 LenY=  2998456621</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=  48205 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="310">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="310">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="310">-18.826110 -18.806762 -18.725663 -13.984549 -9.984525 -9.981086 -9.980908 -9.970732 -9.962479 -9.927878 -9.923747 -9.920098 -9.918528 -9.917094 -9.917001 -9.916365 -9.914971 -9.914483 -9.913937 -9.913252 -9.911607 -9.909392 -9.908064 -9.885453 -9.880779 -9.878219 -1.013825 -0.982714 -0.918696 -0.830955 -0.796538 -0.784285 -0.745316 -0.716990 -0.707661 -0.682517 -0.681292 -0.680564 -0.660909 -0.652829 -0.629307 -0.606470 -0.591404 -0.567994 -0.554380 -0.548631 -0.545173 -0.528415 -0.501720 -0.497061 -0.484783 -0.461912 -0.457689 -0.450627 -0.428936 -0.424795 -0.419892 -0.417995 -0.410084 -0.402440 -0.397341 -0.395754 -0.383850 -0.382160 -0.379502 -0.376572 -0.373639 -0.364043 -0.355594 -0.352157 -0.347042 -0.341314 -0.335663 -0.334927 -0.330407 -0.326839 -0.322732 -0.318454 -0.311916 -0.309627 -0.308228 -0.303050 -0.296288 -0.293767 -0.285894 -0.281357 -0.279008 -0.254078 -0.232371 -0.222503 -0.205226 -0.199514 -0.187271 -0.158872 -0.091127 -0.054594 -0.043121 -0.042138 -0.014928 0.026522 0.040902 0.061822 0.075103 0.080696 0.086537 0.095023 0.095629 0.102156 0.103207 0.113823 0.116250 0.121192 0.126442 0.128695 0.131954 0.139250 0.142353 0.143367 0.145920 0.149565 0.152672 0.157489 0.160167 0.162521 0.167234 0.168590 0.170857 0.177875 0.180365 0.183429 0.189787 0.192096 0.196653 0.200007 0.208139 0.210085 0.211947 0.215509 0.219054 0.221766 0.228131 0.231266 0.232467 0.239831 0.243390 0.247130 0.257289 0.267213 0.271261 0.272428 0.275863 0.280000 0.282074 0.284647 0.295209 0.296560 0.300030 0.301924 0.303255 0.309664 0.322657 0.323151 0.330452 0.336527 0.338772 0.343404 0.347229 0.355405 0.356960 0.361351 0.363399 0.371285 0.374595 0.379844 0.382003 0.384337 0.392720 0.393055 0.398426 0.399491 0.406206 0.412494 0.416107 0.425228 0.429423 0.442203 0.446529 0.448494 0.450226 0.456415 0.461159 0.472534 0.475084 0.481692 0.488670 0.495806 0.501851 0.512395 0.521182 0.526731 0.542487 0.548202 0.556646 0.564731 0.570987 0.585749 0.600007 0.608948 0.617254 0.622975 0.624653 0.640259 0.643029 0.670702 0.674369 0.683285 0.715620 0.718895 0.730991 0.761737 0.768110 0.776425 0.787431 0.801845 0.812638 0.825780 0.835584 0.857009 0.862264 0.891679 0.893068 0.906538 0.910719 0.914272 0.930294 0.932718 0.940917 0.956688 0.967357 0.972970 0.986089 0.988353 0.999896 1.015357 1.027288 1.036597 1.043007 1.057292 1.059302 1.068878 1.072063 1.088289 1.099952 1.105142 1.109491 1.115370 1.126902 1.134589 1.144928 1.152087 1.167397 1.177702 1.184741 1.192729 1.199579 1.213252 1.218702 1.236823 1.259864 1.268183 1.292497 1.310877 1.325452 1.352735 1.372768 1.404295 1.415254 1.429243 1.476417 1.519316 1.628677 1.696291 1.752860 1.818073 22.294519 22.408516 22.487963 22.503298 22.529523 22.542407 22.555044 22.571402 22.579881 22.603717 22.616757 22.641748 22.651027 22.661329 22.673825 22.679707 22.686759 22.706970 22.747234 22.758941 22.780369 22.809026 31.551879 41.529311 41.561337 41.582350</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="310">29.114497 29.116236 29.117649 22.049715 15.954699 15.952995 15.955591 15.954786 15.958184 15.953477 15.952756 15.953670 15.956695 15.952646 15.951873 15.954185 15.954227 15.955855 15.958787 15.955724 15.955473 15.958685 15.953729 15.955585 15.956673 15.957023 2.542026 2.537062 2.578401 1.697682 1.581281 1.561777 1.687941 1.669600 1.643198 1.680933 1.447134 1.563463 1.570613 1.536331 1.646406 1.540047 1.552373 1.667979 1.385205 1.518588 1.580956 1.604552 1.731061 1.469515 1.255989 1.438520 1.298617 1.454359 1.169904 1.423931 1.204824 1.217191 1.260102 1.106736 1.353555 1.382209 1.372862 1.352675 1.013586 1.250006 1.376523 1.124670 1.427305 1.311593 1.320245 1.935222 1.418963 1.218449 1.225803 1.330600 1.431895 1.274436 1.505387 1.382305 1.363058 1.264582 1.785843 1.551997 1.786521 1.490275 1.440091 1.332021 1.147288 1.350793 1.814025 1.688015 2.346352 1.679494 1.752711 1.612567 1.457062 1.601278 1.737996 2.030536 1.873347 2.186079 1.109811 1.152083 1.078672 1.271954 1.569306 1.504457 1.432841 1.207525 1.498397 1.242675 1.317974 1.337683 1.190579 1.319900 1.229856 1.452366 1.154921 1.507383 1.108555 1.203712 1.245866 1.340657 1.770139 1.403762 1.408107 1.246731 1.226840 1.697977 1.277338 1.218576 1.381036 1.491580 1.641268 1.555605 1.502917 1.290766 1.378323 1.211657 1.217199 1.255666 1.434846 1.281751 1.280352 1.524463 1.432239 1.799395 1.672660 1.426659 1.718404 1.745309 1.581700 1.598381 1.657660 1.480195 1.383769 1.501644 1.459712 1.616229 1.592155 1.848200 1.601287 1.679758 1.586541 1.833317 1.704544 1.607679 1.565210 2.021154 1.872918 2.092083 2.090202 1.894064 1.778788 2.137672 1.833245 1.968457 2.034074 1.929224 1.801908 2.214601 1.883465 2.075248 1.766954 1.918055 2.086829 2.308471 2.386477 1.996358 2.188126 1.754896 1.867624 2.059770 2.038668 2.134315 2.012999 1.892216 1.934426 2.091464 1.958914 2.283633 2.136928 2.367286 1.956383 2.295311 2.215587 2.258692 2.882894 2.938338 2.156821 2.479524 2.169311 2.324718 2.384482 1.959639 2.535001 2.506825 2.376438 2.460920 2.589484 2.361500 2.251772 2.562219 2.644428 2.641015 2.528034 2.598699 2.761067 2.657296 2.788287 2.708184 2.842003 2.866842 2.898133 2.956583 2.919774 2.799074 2.906071 2.891594 2.837350 2.903270 2.822642 2.882237 2.850623 2.606891 2.626100 2.772106 2.821931 2.864509 2.799137 2.624149 2.721446 2.663554 2.750152 2.751591 2.709257 2.832160 2.748933 2.718730 2.755186 2.783974 2.843904 2.919589 2.952135 2.818687 2.838387 2.776153 2.709334 2.900580 2.838035 2.968995 2.953126 2.846272 2.879912 2.854748 3.176423 3.022646 3.211319 2.953024 3.876334 5.206840 5.373121 5.455888 57.407907 57.407190 57.410680 57.391353 57.403361 57.414137 57.406066 57.409018 57.408057 57.407194 57.400978 57.398389 57.381220 57.384638 57.398174 57.397404 57.397967 57.396508 57.401225 57.390965 57.381017 57.388892 80.071964 105.843949 105.840928 105.843166</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.126568713490D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15976.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-17T03:24:20.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="310">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="310">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  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  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        id="a41"
                        x3="-2.73785354"
                        y3="-3.95824762"
                        z3="1.03398776"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.96348858"
                        y3="-4.38888657"
                        z3="-0.4954671"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.25499965"
                        y3="-3.12900974"
                        z3="-0.46653846"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.9647083"
                        y3="-1.98545866"
                        z3="1.4827466"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.94427643"
                        y3="1.33996731"
                        z3="-0.45718284"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.79553751"
                        y3="0.12826572"
                        z3="-0.59409394"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.86389515"
                        y3="-0.00813875"
                        z3="1.21013643"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.10225529"
                        y3="1.59327027"
                        z3="0.41329824"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.0984835"
                        y3="-0.70250152"
                        z3="1.47862244"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.09889461"
                        y3="2.63291394"
                        z3="-0.46362709"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.18505607"
                        y3="1.61128172"
                        z3="0.50084638"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H25NO3/c1-5-23(6-2)14-18-19(25-4)13-12-17-20(24)15(3)21(26-22(17)18)16-10-8-7-9-11-16/h7-13H,5-6,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,20,23,9,10,26,24,25,21,22,15,16,5,13,19,8,6,11,12,14,7,4,3,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:51OOO1NCC3C3C3CCC3C3C3C3C3C3CCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s7;s4;s4;s2s6;s3s8;s12;s1s13;s8;s11s15;s9;s10;s14;s13;s19;s19;s2;s21;s22;s24s25;s5;s5;s9;s9;s10;s10;s15;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;s26;/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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000049676</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H25NO3)]</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="-0.4673"
                        y3="-0.22983"
                        z3="0.55076"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.14497"
                        y3="0.99703"
                        z3="0.44308"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.35188"
                        y3="-4.27802"
                        z3="0.09966"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.78529"
                        y3="2.46636"
                        z3="-0.50573"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.45334"
                        y3="1.8402"
                        z3="0.68396"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.83889"
                        y3="0.38447"
                        z3="0.4879"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.86347"
                        y3="-0.64137"
                        z3="0.43741"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.1760"
                        y3="-2.01802"
                        z3="0.30042"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.61744"
                        y3="2.35812"
                        z3="-1.73923"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.43078"
                        y3="3.88613"
                        z3="-0.21364"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.19453"
                        y3="-0.03273"
                        z3="0.40004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.09873"
                        y3="-3.02939"
                        z3="0.22663"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.29172"
                        y3="-2.51503"
                        z3="0.27155"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.52401"
                        y3="-1.15791"
                        z3="0.43855"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.54241"
                        y3="-2.38246"
                        z3="0.22029"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.54794"
                        y3="-1.40869"
                        z3="0.27087"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.83049"
                        y3="2.66065"
                        z3="-3.02846"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.56714"
                        y3="4.06472"
                        z3="0.94703"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.81284"
                        y3="-0.42741"
                        z3="0.47271"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.38517"
                        y3="-3.54162"
                        z3="0.07092"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.99319"
                        y3="-0.99118"
                        z3="1.02939"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.86184"
                        y3="0.89638"
                        z3="-0.0531"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.56387"
                        y3="0.63577"
                        z3="0.36165"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.19878"
                        y3="-0.25811"
                        z3="1.03902"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.07143"
                        y3="1.62007"
                        z3="-0.04624"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.24632"
                        y3="1.04619"
                        z3="0.49518"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.7337"
                        y3="1.89219"
                        z3="1.51918"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.36484"
                        y3="2.41017"
                        z3="0.97714"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.52065"
                        y3="3.01906"
                        z3="-1.67985"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.9889"
                        y3="1.31956"
                        z3="-1.79402"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.35337"
                        y3="4.49095"
                        z3="-0.00302"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.02208"
                        y3="4.30577"
                        z3="-1.12936"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.77709"
                        y3="-3.44638"
                        z3="0.11454"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.59657"
                        y3="-1.7109"
                        z3="0.20773"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.07642"
                        y3="2.0317"
                        z3="-3.07461"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.52181"
                        y3="3.71882"
                        z3="-3.10221"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.4554"
                        y3="2.43787"
                        z3="-3.91311"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.44958"
                        y3="3.41661"
                        z3="0.8058"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.12274"
                        y3="3.82909"
                        z3="1.93001"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.90952"
                        y3="5.11534"
                        z3="0.98556"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.73785"
                        y3="-3.95825"
                        z3="1.03399"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.96349"
                        y3="-4.38889"
                        z3="-0.49547"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.2550"
                        y3="-3.12901"
                        z3="-0.46654"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.96471"
                        y3="-1.98546"
                        z3="1.48275"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.94428"
                        y3="1.33997"
                        z3="-0.45718"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.79554"
                        y3="0.12827"
                        z3="-0.59409"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.8639"
                        y3="-0.00814"
                        z3="1.21014"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.10226"
                        y3="1.59327"
                        z3="0.4133"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.09848"
                        y3="-0.7025"
                        z3="1.47862"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.09889"
                        y3="2.63291"
                        z3="-0.46363"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.18506"
                        y3="1.61128"
                        z3="0.50085"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
               </bondArray>
               <formula concise="C 22 H 25 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</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/C22H25NO3/c1-5-23(6-2)14-18-19(25-4)13-12-17-20(24)15(3)21(26-22(17)18)16-10-8-7-9-11-16/h7-13H,5-6,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,20,23,9,10,26,24,25,21,22,15,16,5,13,19,8,6,11,12,14,7,4,3,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:51OOO1NCC3C3C3CCC3C3C3C3C3C3CCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s7;s4;s4;s2s6;s3s8;s12;s1s13;s8;s11s15;s9;s10;s14;s13;s19;s19;s2;s21;s22;s24s25;s5;s5;s9;s9;s10;s10;s15;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;s26;/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-16798.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=000049676-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">000049676</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000193 0.000044 0.113619 0.024195</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.063309e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2335.8451001138</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">310</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">724</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">310</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">94</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">C22H25NO3</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="-0.548876"
                                 y3="0.309432"
                                 z3="-0.375396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.194142"
                                 y3="-0.13953"
                                 z3="-0.678797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.347438"
                                 y3="4.356945"
                                 z3="0.540823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.189281"
                                 y3="-2.246101"
                                 z3="0.259166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.65895"
                                 y3="-1.383578"
                                 z3="-0.876258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.823495"
                                 y3="0.08306"
                                 z3="-0.518278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.704961"
                                 y3="0.919952"
                                 z3="-0.284138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.805662"
                                 y3="2.303915"
                                 z3="0.009311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.084087"
                                 y3="-2.145743"
                                 z3="1.448689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.04241"
                                 y3="-3.661189"
                                 z3="-0.19105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.099011"
                                 y3="0.706208"
                                 z3="-0.45291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.409128"
                                 y3="3.107027"
                                 z3="0.270296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.700365"
                                 y3="2.377946"
                                 z3="0.237025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.727394"
                                 y3="1.029921"
                                 z3="-0.088082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.099525"
                                 y3="2.87809"
                                 z3="0.059718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.23949"
                                 y3="2.097191"
                                 z3="-0.169547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.453728"
                                 y3="-2.722672"
                                 z3="2.73038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.000951"
                                 y3="-3.866406"
                                 z3="-1.30826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.88365"
                                 y3="0.104791"
                                 z3="-0.143773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.923973"
                                 y3="3.178508"
                                 z3="0.62646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.176589"
                                 y3="0.525924"
                                 z3="-0.558388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.683493"
                                 y3="-1.260898"
                                 z3="0.211391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.540292"
                                 y3="0.440086"
                                 z3="-0.630402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.248639"
                                 y3="-0.390772"
                                 z3="-0.594695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.76075"
                                 y3="-2.169387"
                                 z3="0.179243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.048763"
                                 y3="-1.739229"
                                 z3="-0.219284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.895922"
                                 y3="-1.456569"
                                 z3="-1.670383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.624384"
                                 y3="-1.756388"
                                 z3="-1.289275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.073264"
                                 y3="-2.636248"
                                 z3="1.256102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.290014"
                                 y3="-1.073512"
                                 z3="1.614503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.030468"
                                 y3="-4.075909"
                                 z3="-0.527347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.731463"
                                 y3="-4.253879"
                                 z3="0.687441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.170596"
                                 y3="3.946539"
                                 z3="0.286764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.229015"
                                 y3="2.559702"
                                 z3="-0.126368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.464965"
                                 y3="-2.262573"
                                 z3="2.906002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.322363"
                                 y3="-3.818671"
                                 z3="2.685912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.100235"
                                 y3="-2.503898"
                                 z3="3.600398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.959614"
                                 y3="-3.394552"
                                 z3="-1.037387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.327573"
                                 y3="-3.447473"
                                 z3="-2.276286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.173211"
                                 y3="-4.947522"
                                 z3="-1.461109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.409248"
                                 y3="3.640164"
                                 z3="-0.254935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.60002"
                                 y3="4.012173"
                                 z3="1.271853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.674961"
                                 y3="2.567602"
                                 z3="1.1542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.3395"
                                 y3="1.557095"
                                 z3="-0.882555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.679714"
                                 y3="-1.590151"
                                 z3="0.504643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.759995"
                                 y3="0.864175"
                                 z3="0.367879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.670398"
                                 y3="1.219217"
                                 z3="-1.405378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.217647"
                                 y3="-0.40223"
                                 z3="-0.832923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.237619"
                                 y3="-0.053624"
                                 z3="-0.924007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.596606"
                                 y3="-3.214379"
                                 z3="0.465366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.884282"
                                 y3="-2.447628"
                                 z3="-0.245013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 25 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.24029999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H25NO3/c1-5-23(6-2)14-18-19(25-4)13-12-17-20(24)15(3)21(26-22(17)18)16-10-8-7-9-11-16/h7-13H,5-6,14H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,20,23,9,10,26,24,25,21,22,15,16,5,13,19,8,6,11,12,14,7,4,3,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:51OOO1NCC3C3C3CCC3C3C3C3C3C3CCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s7;s4;s4;s2s6;s3s8;s12;s1s13;s8;s11s15;s9;s10;s14;s13;s19;s19;s2;s21;s22;s24s25;s5;s5;s9;s9;s10;s10;s15;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2528129 0.1645792 0.1102453</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= 21321 NPrTT= 108501 LenC2= 18412 LenP2D= 56437.</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= 310 RedAO= T EigKep= 3.30D-04 NBF= 310</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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= 303 303 303 303 303 MxSgAt= 51 MxSgA2= 51.</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">-1131.80009895452</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.82704057854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026941624024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.59411538799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.232925190554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1131.92655440908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.332439021093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.15700648525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.230452076164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.22704516514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070038679890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25087725947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023832094334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25471371852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003836459049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25537090763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000657189108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25541776342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046855790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25542580866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008045245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25522525156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000200557101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25522281676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002434802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25522613079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003314034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25522605309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000077701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25522623969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25522624342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25522624378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25522624387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1132.25522624381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</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">-1132.25522624</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.126568450976e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.308540884739e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.713872107406e+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=1177236883.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      311808 IEndB=      311808 NGot=  4160749568 MDV=  2998552646</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2998552646 LenY=  2998456105</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=  48205 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=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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=1</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= 4160748744 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=1176940055.</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= 48205 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 8.57D+02 1.83D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 4.51D+02 3.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 1.30D+00 7.71D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 8.29D-04 2.73D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 7.65D-08 1.84D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 6.34D-12 2.70D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 2.36D-15 3.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 721 with 156 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 275.11 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">362.576 19.641 309.355 3.062 10.126 153.398</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">617.834 32.930 670.346 9.558 43.796 253.060</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">PT5613.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-17T03:36:28.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-18.82612 -18.80676 -18.72566 -13.98456 -9.98452 -9.98109 -9.98091 -9.97073 -9.96248 -9.92788 -9.92375 -9.92010 -9.91853 -9.91710 -9.91701 -9.91637 -9.91498 -9.91448 -9.91394 -9.91326 -9.91162 -9.90939 -9.90807 -9.88545 -9.88078 -9.87822 -1.01383 -0.98272 -0.91870 -0.83096 -0.79654 -0.78429 -0.74532 -0.71699 -0.70766 -0.68252 -0.68129 -0.68057 -0.66091 -0.65283 -0.62931 -0.60647 -0.59140 -0.56799 -0.55438 -0.54863 -0.54517 -0.52842 -0.50172 -0.49706 -0.48479 -0.46191 -0.45769 -0.45063 -0.42894 -0.42480 -0.41989 -0.41800 -0.41009 -0.40244 -0.39734 -0.39575 -0.38385 -0.38216 -0.37950 -0.37657 -0.37364 -0.36404 -0.35560 -0.35216 -0.34704 -0.34132 -0.33566 -0.33493 -0.33041 -0.32684 -0.32273 -0.31846 -0.31192 -0.30963 -0.30823 -0.30305 -0.29629 -0.29377 -0.28590 -0.28136 -0.27901 -0.25407 -0.23238 -0.22250 -0.20523 -0.19951 -0.18727 -0.15888</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="216">-0.09113 -0.05460 -0.04312 -0.04214 -0.01493 0.02652 0.04090 0.06180 0.07510 0.08070 0.08653 0.09502 0.09562 0.10215 0.10321 0.11382 0.11625 0.12119 0.12644 0.12869 0.13194 0.13925 0.14235 0.14336 0.14592 0.14956 0.15267 0.15749 0.16016 0.16251 0.16723 0.16859 0.17086 0.17787 0.18035 0.18341 0.18979 0.19209 0.19664 0.20001 0.20813 0.21008 0.21195 0.21551 0.21905 0.22176 0.22812 0.23124 0.23247 0.23982 0.24332 0.24712 0.25729 0.26720 0.27127 0.27241 0.27584 0.27999 0.28204 0.28463 0.29521 0.29654 0.30000 0.30191 0.30328 0.30966 0.32266 0.32315 0.33045 0.33653 0.33878 0.34340 0.34723 0.35538 0.35694 0.36133 0.36340 0.37129 0.37457 0.37985 0.38199 0.38435 0.39273 0.39305 0.39843 0.39949 0.40622 0.41249 0.41609 0.42524 0.42941 0.44220 0.44655 0.44849 0.45022 0.45641 0.46115 0.47255 0.47507 0.48165 0.48868 0.49580 0.50189 0.51240 0.52117 0.52673 0.54248 0.54820 0.55665 0.56472 0.57099 0.58573 0.60001 0.60895 0.61726 0.62300 0.62466 0.64027 0.64306 0.67068 0.67438 0.68328 0.71566 0.71888 0.73099 0.76175 0.76812 0.77642 0.78742 0.80183 0.81263 0.82577 0.83558 0.85702 0.86226 0.89167 0.89307 0.90652 0.91072 0.91427 0.93029 0.93271 0.94092 0.95670 0.96732 0.97297 0.98609 0.98836 0.99990 1.01535 1.02730 1.03658 1.04299 1.05728 1.05930 1.06890 1.07197 1.08828 1.09995 1.10513 1.10948 1.11538 1.12689 1.13460 1.14491 1.15209 1.16739 1.17768 1.18474 1.19273 1.19961 1.21327 1.21871 1.23682 1.25986 1.26815 1.29246 1.31089 1.32546 1.35273 1.37277 1.40432 1.41527 1.42926 1.47642 1.51934 1.62868 1.69632 1.75285 1.81806 22.29452 22.40851 22.48796 22.50329 22.52952 22.54240 22.55503 22.57140 22.57988 22.60371 22.61676 22.64175 22.65102 22.66133 22.67382 22.67970 22.68675 22.70697 22.74723 22.75894 22.78036 22.80902 31.55187 41.52931 41.56134 41.58235</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="51">-0.275250 -0.265277 -0.254634 -0.106096 -0.458303 0.211712 0.078323 0.218385 -0.297734 -0.297236 0.175105 0.012844 0.118105 0.166177 -0.420181 -0.385858 -0.702096 -0.727570 0.266950 -0.826780 -0.381382 -0.370490 -0.536514 -0.244756 -0.235518 -0.243324 0.228610 0.226827 0.175606 0.225209 0.170617 0.212115 0.281020 0.244168 0.227658 0.210105 0.211685 0.243029 0.224161 0.213693 0.231453 0.276052 0.238002 0.256224 0.294119 0.225461 0.226617 0.247509 0.230117 0.230261 0.231078</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">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="26">-0.275250 -0.265277 -0.254634 -0.106096 -0.002866 0.211712 0.078323 0.218385 0.103080 0.085496 0.175105 0.012844 0.118105 0.166177 -0.139161 -0.141689 -0.052648 -0.046687 0.266950 -0.081272 -0.125158 -0.076371 0.163073 -0.014638 -0.005257 -0.012246</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">8.99980107e-01 -1.44984443e+00 -3.12544276e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.62575666e+02 1.96406546e+01 3.09355003e+02 3.06190134e+00 1.01258611e+01 1.53398044e+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">0.0002 0.0005 0.0007 1.0355 4.9309 7.5923 25.0899 30.4449 44.9357</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="147">24.9865 30.1675 44.9238 54.6881 62.0762 68.2088 73.7633 84.9928 94.7449 98.7862 115.6936 144.6654 166.1727 180.5814 194.7655 208.2124 227.0995 235.0323 243.9629 249.2223 273.7105 279.3645 288.6353 293.9968 320.3418 337.3195 343.7222 355.5264 364.2290 369.6835 410.8124 432.1328 462.4604 474.7759 476.0798 518.6751 558.7137 582.2244 604.2027 611.6252 613.1582 634.3139 643.1361 663.9391 705.7672 706.8510 723.3148 748.9632 779.6306 784.3317 794.9870 800.6554 808.2545 827.6170 862.0769 873.4571 916.1230 936.3979 942.3066 973.7283 975.4428 981.3636 987.3266 988.8266 995.4190 1006.9969 1025.2464 1038.3889 1040.3530 1055.5099 1065.8023 1075.9013 1088.0032 1089.9219 1110.9567 1114.4884 1125.1559 1145.2826 1161.0851 1175.2360 1180.3492 1186.1912 1199.5287 1203.7265 1216.4508 1247.5861 1259.3170 1277.3560 1280.9198 1283.3531 1326.8821 1355.5212 1362.2560 1369.0779 1376.3308 1381.1446 1388.8155 1392.8422 1397.0582 1399.2955 1425.7661 1434.7965 1438.9248 1453.9854 1464.4649 1468.0638 1468.8376 1469.5001 1470.9048 1473.1072 1477.3689 1478.7898 1483.7639 1488.0769 1489.5035 1495.9864 1540.6532 1571.7911 1582.4486 1602.2505 1612.2662 1620.2906 2827.1923 2853.9337 2919.4732 2967.5793 2980.1124 2983.9531 2988.9383 3036.8941 3037.9224 3047.1247 3059.4590 3062.3829 3077.1146 3080.2456 3087.6767 3093.1213 3102.8046 3123.9537 3128.0508 3132.6920 3143.7684 3153.2823 3158.9779 3173.8952 3175.1993</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="147">4.4221 3.6753 3.4573 2.7577 3.5515 3.0109 3.4411 3.4407 2.3483 3.9275 4.2729 3.4358 3.5191 2.7614 1.2822 1.8114 1.9401 1.5145 1.4681 2.6786 3.1294 2.2729 3.6727 3.1775 5.1715 3.2030 3.0494 3.4652 4.6404 4.5404 2.9062 3.1318 4.0100 6.3722 3.2871 4.0036 5.2397 6.2252 6.2050 6.2865 6.2123 5.2588 5.4158 5.1838 1.8566 4.1433 5.3340 3.1833 2.0796 3.2774 3.2351 1.2790 1.3065 1.7055 1.2420 3.4393 2.5781 2.8380 1.5785 2.6733 1.3498 3.0123 4.8791 1.4336 2.5420 1.3241 2.8090 2.0915 1.5059 2.7840 2.5939 2.0520 1.8291 1.9475 1.2608 2.9350 2.2057 1.4361 2.1518 1.0562 1.5268 2.2909 1.3439 2.2011 2.4755 5.5470 1.8641 1.9270 1.1813 1.1474 1.4558 3.5314 1.2961 1.3723 1.4942 6.5132 1.2244 1.2279 1.2884 5.8144 2.7332 2.2961 1.3882 1.0790 1.0798 1.0722 1.0859 1.1339 1.0890 1.0679 1.1518 1.1852 1.8543 1.8069 1.1435 1.0656 9.3159 7.2372 6.0781 8.1714 5.9772 7.6447 1.0720 1.0712 1.0691 1.0325 1.0398 1.0357 1.0359 1.0879 1.0861 1.0890 1.1043 1.0926 1.0981 1.0976 1.1002 1.0997 1.1004 1.0865 1.1001 1.0893 1.0941 1.0877 1.0976 1.0958 1.0972</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="147">0.0016 0.0020 0.0041 0.0049 0.0081 0.0083 0.0110 0.0146 0.0124 0.0226 0.0337 0.0424 0.0573 0.0531 0.0287 0.0463 0.0590 0.0493 0.0515 0.0980 0.1381 0.1045 0.1803 0.1618 0.3127 0.2147 0.2123 0.2581 0.3627 0.3656 0.2890 0.3446 0.5053 0.8463 0.4390 0.6346 0.9637 1.2433 1.3346 1.3856 1.3761 1.2467 1.3198 1.3463 0.5449 1.2197 1.6442 1.0521 0.7448 1.1879 1.2047 0.4831 0.5029 0.6883 0.5438 1.5460 1.2748 1.4661 0.8258 1.4934 0.7567 1.7093 2.8023 0.8259 1.4840 0.7911 1.7396 1.3287 0.9603 1.8275 1.7360 1.3995 1.2757 1.3631 0.9169 2.1479 1.6452 1.1098 1.7092 0.8595 1.2533 1.8992 1.1393 1.8791 2.1582 5.0868 1.7417 1.8525 1.1420 1.1135 1.5101 3.8231 1.4171 1.5155 1.6677 7.3201 1.3915 1.4035 1.4816 6.7077 3.2735 2.7850 1.6935 1.3439 1.3645 1.3615 1.3804 1.4427 1.3881 1.3654 1.4812 1.5270 2.4053 2.3574 1.4948 1.4051 13.0283 10.5344 8.9676 12.3596 9.1542 11.8249 5.0485 5.1406 5.3686 5.3571 5.4408 5.4334 5.4525 5.9117 5.9057 5.9575 6.0903 6.0370 6.1262 6.1357 6.1797 6.1991 6.2416 6.2470 6.3421 6.2985 6.3709 6.3723 6.4535 6.5037 6.5177</array>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="51">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</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="51">15.99491 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">351.18344</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                     <array cmlx:templateRef="rottemp"
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                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.25281 0.16458 0.11025</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">1097202.8</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="147">35.95 43.40 64.64 78.68 89.31 98.14 106.13 122.29 136.32 142.13 166.46 208.14 239.09 259.82 280.22 299.57 326.75 338.16 351.01 358.57 393.81 401.94 415.28 423.00 460.90 485.33 494.54 511.52 524.04 531.89 591.07 621.74 665.38 683.10 684.97 746.26 803.86 837.69 869.31 879.99 882.20 912.64 925.33 955.26 1015.44 1017.00 1040.69 1077.59 1121.71 1128.48 1143.81 1151.96 1162.90 1190.75 1240.33 1256.71 1318.09 1347.27 1355.77 1400.98 1403.44 1411.96 1420.54 1422.70 1432.18 1448.84 1475.10 1494.01 1496.83 1518.64 1533.45 1547.98 1565.39 1568.15 1598.42 1603.50 1618.85 1647.80 1670.54 1690.90 1698.26 1706.66 1725.85 1731.89 1750.20 1795.00 1811.87 1837.83 1842.96 1846.46 1909.09 1950.29 1959.98 1969.80 1980.23 1987.16 1998.19 2003.99 2010.05 2013.27 2051.36 2064.35 2070.29 2091.96 2107.04 2112.21 2113.33 2114.28 2116.30 2119.47 2125.60 2127.65 2134.80 2141.01 2143.06 2152.39 2216.65 2261.45 2276.79 2305.28 2319.69 2331.23 4067.69 4106.17 4200.47 4269.68 4287.71 4293.24 4300.41 4369.41 4370.89 4384.13 4401.87 4406.08 4427.28 4431.78 4442.47 4450.31 4464.24 4494.67 4500.56 4507.24 4523.18 4536.86 4545.06 4566.52 4568.40</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.417902</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.443333</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.444277</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.362112</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1131.837324</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1131.811894</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1131.810950</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1131.893115</scalar>
                  </list>
               </property>
               <property>
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                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">278.195</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">97.352</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">172.931</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.462</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">35.504</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">276.418</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">91.391</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">93.965</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.192</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.818</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.029</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.640</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.390</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.204</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.050</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.960</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.772</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.953</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.560</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.478</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.171</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.908</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.741</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.624</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.884</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.478</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.866</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.322</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.847</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.182</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.828</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.059</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.800</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.902</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.655</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.787</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.840</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.773</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.774</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.764</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.736</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.676</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.722</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.573</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.712</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.538</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.695</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.482</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.451</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.308</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.718</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.225</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.722</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.588</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.195</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.731</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.564</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.142</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.738</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.546</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.104</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.742</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.535</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.081</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.775</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.447</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.924</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.793</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.400</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.852</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.820</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.333</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.759</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.831</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.306</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.724</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.833</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.303</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.721</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.209</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.613</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.914</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.121</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.526</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">38</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.939</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.070</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.481</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">39</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.023</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.442</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">40</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.971</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.007</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.430</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">41</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.004</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.428</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">25.662001</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">59.088940</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.138530e+11</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">10.141543</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">23.351765</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.258676e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.412756</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.371087</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.128145e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.107702</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.366088</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                        y3="-2.515025"
                        z3="0.27155"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.524007"
                        y3="-1.157913"
                        z3="0.438551"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.542406"
                        y3="-2.382464"
                        z3="0.220291"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.547938"
                        y3="-1.408691"
                        z3="0.270866"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.830488"
                        y3="2.660649"
                        z3="-3.028458"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.567141"
                        y3="4.064718"
                        z3="0.947033"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.812841"
                        y3="-0.42741"
                        z3="0.472714"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.385173"
                        y3="-3.541616"
                        z3="0.070915"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.993192"
                        y3="-0.99118"
                        z3="1.029387"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.861842"
                        y3="0.896384"
                        z3="-0.053099"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.563873"
                        y3="0.635774"
                        z3="0.361653"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.198784"
                        y3="-0.258108"
                        z3="1.039016"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.071429"
                        y3="1.620069"
                        z3="-0.046242"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.246319"
                        y3="1.046194"
                        z3="0.49518"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.733697"
                        y3="1.892187"
                        z3="1.519177"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.364835"
                        y3="2.410165"
                        z3="0.977139"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.52065"
                        y3="3.019057"
                        z3="-1.679845"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.988904"
                        y3="1.319562"
                        z3="-1.794018"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.353372"
                        y3="4.490952"
                        z3="-0.003024"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.02208"
                        y3="4.305769"
                        z3="-1.129361"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.777087"
                        y3="-3.446384"
                        z3="0.11454"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.596567"
                        y3="-1.710903"
                        z3="0.207726"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.076421"
                        y3="2.031704"
                        z3="-3.074614"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.521814"
                        y3="3.718821"
                        z3="-3.102208"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.455402"
                        y3="2.437867"
                        z3="-3.913113"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.449584"
                        y3="3.416605"
                        z3="0.805797"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.122735"
                        y3="3.829087"
                        z3="1.930008"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.909515"
                        y3="5.115339"
                        z3="0.985562"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.737854"
                        y3="-3.958248"
                        z3="1.033988"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.963489"
                        y3="-4.388887"
                        z3="-0.495467"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.2550"
                        y3="-3.12901"
                        z3="-0.466538"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.964708"
                        y3="-1.985459"
                        z3="1.482747"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.944276"
                        y3="1.339967"
                        z3="-0.457183"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.795538"
                        y3="0.128266"
                        z3="-0.594094"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.863895"
                        y3="-0.008139"
                        z3="1.210136"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.102255"
                        y3="1.59327"
                        z3="0.413298"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.098483"
                        y3="-0.702502"
                        z3="1.478622"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.098895"
                        y3="2.632914"
                        z3="-0.463627"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-6.185056"
                        y3="1.611282"
                        z3="0.500846"/>
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               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H25NO3/c1-5-23(6-2)14-18-19(25-4)13-12-17-20(24)15(3)21(26-22(17)18)16-10-8-7-9-11-16/h7-13H,5-6,14H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,20,23,9,10,26,24,25,21,22,15,16,5,13,19,8,6,11,12,14,7,4,3,2,1/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:51OOO1NCC3C3C3CCC3C3C3C3C3C3CCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s7;s4;s4;s2s6;s3s8;s12;s1s13;s8;s11s15;s9;s10;s14;s13;s19;s19;s2;s21;s22;s24s25;s5;s5;s9;s9;s10;s10;s15;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;s21;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
