<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000055340</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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="-1.2519"
                        y3="1.6161"
                        z3="-0.7504"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.1277"
                        y3="2.5610"
                        z3="1.1702"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.4902"
                        y3="-0.2399"
                        z3="1.0507"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.0077"
                        y3="0.2092"
                        z3="0.9730"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.8545"
                        y3="-0.4297"
                        z3="1.6881"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.0671"
                        y3="0.0055"
                        z3="2.4577"/>
                  <atom elementType="C" id="a7" x3="0.4248" y3="0.2966" z3="1.8935"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.8976"
                        y3="-0.6278"
                        z3="0.1198"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8095"
                        y3="1.5954"
                        z3="0.4911"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3576"
                        y3="-1.3803"
                        z3="-0.9233"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.2709"
                        y3="-0.6572"
                        z3="0.3627"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.7365"
                        y3="0.4775"
                        z3="1.2737"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.1908"
                        y3="-2.1619"
                        z3="-1.7236"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.1041"
                        y3="-1.4390"
                        z3="-0.4376"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.0231"
                        y3="2.9179"
                        z3="-1.2988"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.5639"
                        y3="-2.1913"
                        z3="-1.4807"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.8537"
                        y3="-0.0599"
                        z3="0.4193"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.4039"
                        y3="2.7723"
                        z3="-2.6726"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.6534"
                        y3="-1.0849"
                        z3="0.9055"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.0679"
                        y3="0.4767"
                        z3="-0.8426"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.6883"
                        y3="-1.5830"
                        z3="0.1141"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.1028"
                        y3="-0.0216"
                        z3="-1.6341"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.9129"
                        y3="-1.0514"
                        z3="-1.1556"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.7103"
                        y3="-1.5038"
                        z3="1.6217"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.6948"
                        y3="-0.7781"
                        z3="2.8688"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.9733"
                        y3="0.8585"
                        z3="3.1206"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.7123"
                        y3="0.1564"
                        z3="2.9435"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.3285"
                        y3="1.3770"
                        z3="1.7443"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.2166"
                        y3="-0.1433"
                        z3="0.0723"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.2898"
                        y3="-1.3655"
                        z3="-1.1259"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.7072"
                        y3="-0.0718"
                        z3="1.1679"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.0333"
                        y3="0.4082"
                        z3="2.3286"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.6097"
                        y3="1.5479"
                        z3="1.0633"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.7705"
                        y3="-2.7471"
                        z3="-2.5363"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.1735"
                        y3="-1.4609"
                        z3="-0.2496"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.3440"
                        y3="3.4751"
                        z3="-0.6438"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.9756"
                        y3="3.4539"
                        z3="-1.3765"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.2127"
                        y3="-2.7995"
                        z3="-2.1041"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.0630"
                        y3="2.1997"
                        z3="-3.3334"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.5412"
                        y3="2.2222"
                        z3="-2.6121"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.2151"
                        y3="3.7509"
                        z3="-3.1225"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.4860"
                        y3="-1.5074"
                        z3="1.8923"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.4411"
                        y3="1.2772"
                        z3="-1.2256"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.3188"
                        y3="-2.3852"
                        z3="0.4862"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.2773"
                        y3="0.3917"
                        z3="-2.6231"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.7184"
                        y3="-1.4395"
                        z3="-1.7721"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <formula concise="C 20 H 23 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.2194999999998</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/C20H23NO2/c1-2-23-19(22)20(17-11-7-4-8-12-17)13-18(20)15-21-14-16-9-5-3-6-10-16/h3-12,18,21H,2,13-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,23,16,21,22,13,14,19,20,10,11,6,12,7,17,8,5,9,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCCC3C3C3C3CC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s3;s10;s11;s1;s13s14;s12;s15;s17;s17;s19;s20;s21s22;s5;s6;s6;s7;s7;s3;s10;s11;s12;s12;s13;s14;s15;s15;s16;s18;s18;s18;s19;s20;s21;s22;s23;/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-16234.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=000055340.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000055340</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 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="46">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">9 15 9 7 12 29 5 6 8 9 6 7 24 25 26 27 28 10 11 13 30 14 31 17 32 33 16 34 16 35 18 36 37 38 19 20 39 40 41 21 42 22 43 23 44 23 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.3611 1.431 1.2226 1.4606 1.4552 1.0205 1.4998 1.4998 1.4901 1.4809 1.5007 1.4854 1.0858 1.0849 1.0844 1.0976 1.0949 1.395 1.3949 1.3948 1.087 1.395 1.0869 1.5056 1.098 1.0982 1.3947 1.0861 1.3949 1.086 1.5139 1.0958 1.0957 1.086 1.388 1.3879 1.095 1.0952 1.0935 1.3948 1.0864 1.3949 1.0864 1.3947 1.0861 1.3949 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">9 7 7 12 5 5 6 6 8 4 4 6 6 7 4 4 5 5 25 3 3 3 5 5 27 4 4 10 1 1 2 8 8 13 8 8 14 3 3 3 17 17 32 10 10 16 11 11 16 1 1 1 18 18 36 13 13 14 12 12 19 15 15 15 39 39 40 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">15 12 29 29 8 9 8 9 9 7 24 7 24 24 25 26 25 26 26 5 27 28 27 28 28 10 11 11 2 4 4 13 30 30 14 31 31 17 32 33 32 33 33 16 34 34 16 35 35 18 36 37 36 37 37 14 38 38 19 20 20 39 40 41 40 41 41 21 42 42 22 43 43 23 44 44 23 45 45 22 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">115.3965 110.8065 108.8379 109.2604 119.532 116.8074 117.8314 117.0374 114.7961 121.3232 119.6281 118.8954 115.186 112.1967 119.744 119.6639 116.8956 118.1469 112.7409 111.6444 108.3015 110.3643 107.1824 112.824 106.2261 119.9982 120.0053 119.9964 126.9583 111.4614 121.5803 120.0048 120.8185 119.1766 119.9964 120.8527 119.1499 111.8741 110.3406 110.6251 108.7887 108.9557 106.0678 119.9978 120.006 119.9962 119.997 120.0092 119.9937 109.0058 109.4272 109.4629 109.7466 109.7699 109.4139 120.0077 119.9983 119.994 119.4929 119.5036 121.0034 110.5935 110.5562 110.9716 106.8647 108.8826 108.859 119.5024 121.1032 119.3944 119.4919 121.0883 119.4197 119.9944 120.0084 119.9972 119.997 119.9999 120.003 120.0109 120.0004 119.9887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">15 15 9 9 9 12 12 12 29 29 29 7 7 7 29 29 29 8 8 9 9 8 8 9 9 5 5 6 6 9 9 5 5 6 6 8 8 7 7 24 24 4 4 4 6 6 6 24 24 24 4 4 11 11 4 4 10 10 8 8 30 30 8 8 31 31 3 3 32 32 33 33 10 10 34 34 11 11 35 35 1 1 1 36 36 36 37 37 37 12 12 20 20 12 12 19 19 17 17 42 42 17 17 43 43 19 19 44 44 20 20 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">9 9 15 15 15 7 7 7 7 7 7 12 12 12 12 12 12 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">2 4 18 36 37 5 27 28 5 27 28 17 32 33 17 32 33 7 24 7 24 25 26 25 26 10 11 10 11 10 11 1 2 1 2 1 2 25 26 25 26 3 27 28 3 27 28 3 27 28 13 30 13 30 14 31 14 31 16 34 16 34 16 35 16 35 19 20 19 20 19 20 14 38 14 38 13 38 13 38 39 40 41 39 40 41 39 40 41 21 42 21 42 22 43 22 43 23 44 23 44 23 45 23 45 22 46 22 46 21 46 21 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">-0.002 179.9839 -179.9963 59.9776 -59.9201 -179.5681 -61.7928 54.1012 60.2672 178.0425 -66.0635 179.8006 58.5368 -58.5234 -60.287 178.4491 61.389 145.4177 -3.3279 -0.3038 -149.0494 4.0603 -142.8503 147.3696 0.459 -56.3672 123.7384 -125.8819 54.2238 90.009 -89.8854 87.3347 -92.6786 155.5997 -24.4136 -59.9945 119.9922 -138.0261 1.6994 -0.601 139.1245 -108.3876 133.1668 16.5857 -178.9321 62.6223 -53.9588 42.4622 -75.9834 167.4355 -179.881 -0.0373 0.0133 179.8571 179.8883 0.2601 -0.006 -179.6342 -0.0145 179.9456 -179.8609 0.0992 -0.0001 -179.9097 179.6344 -0.2751 -89.9745 89.9979 32.182 -147.8456 147.3939 -32.6338 0.0084 179.972 -179.9517 0.0119 -0.0011 -179.9646 179.9085 -0.055 59.0456 -59.1119 179.9943 178.8743 60.7168 -60.1771 -60.8408 -178.9983 60.1078 179.9919 0.0876 0.02 -179.8843 -179.9837 -0.1383 -0.0118 179.8336 -0.0167 -179.9746 179.8893 -0.0686 0.0003 179.9542 -179.8478 0.1062 0.0054 -179.9706 179.9634 -0.0126 0.0029 179.9788 -179.9511 0.0248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">253</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17020 NPrTT= 86457 LenC2= 14553 LenP2D= 45106.</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= 276 RedAO= T EigKep= 8.73D-04 NBF= 276</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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 23 out of a maximum of 253</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="132">0.00131 0.00157 0.00196 0.00417 0.00639 0.00840 0.00900 0.00953 0.01650 0.01660 0.02131 0.02153 0.02154 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02162 0.02170 0.02176 0.02197 0.02210 0.02221 0.02259 0.02307 0.02586 0.02591 0.02723 0.03377 0.03694 0.04059 0.04376 0.05074 0.05236 0.05464 0.05647 0.05720 0.05810 0.05979 0.06624 0.09098 0.09528 0.09969 0.10462 0.11186 0.11814 0.12763 0.13315 0.13596 0.13713 0.15431 0.15879 0.15969 0.15975 0.15999 0.16000 0.16000 0.16001 0.16003 0.16006 0.16019 0.16041 0.16112 0.16190 0.18018 0.19550 0.21673 0.21997 0.22001 0.22003 0.22008 0.22316 0.22780 0.23423 0.23553 0.23820 0.24563 0.24965 0.25235 0.25930 0.26423 0.26836 0.29190 0.30681 0.31987 0.32193 0.33611 0.33909 0.33929 0.34019 0.34113 0.34165 0.34197 0.34243 0.34313 0.34407 0.34599 0.35167 0.35186 0.35224 0.35242 0.35270 0.35274 0.35274 0.35276 0.35279 0.35299 0.35377 0.35460 0.35613 0.36147 0.37034 0.38360 0.38971 0.42188 0.42406 0.42477 0.42960 0.44300 0.46206 0.46450 0.46484 0.46496 0.46510 0.46881 0.47490 0.49645 0.52080 0.93880</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.38927737D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00207374 0.00000099</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000049 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="243">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 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 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</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">0.000039 0.000008 0.009253 0.002074</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">-7.103913e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">9 15 9 7 12 29 5 6 8 9 6 7 24 25 26 27 28 10 11 13 30 14 31 17 32 33 16 34 16 35 18 36 37 38 19 20 39 40 41 21 42 22 43 23 44 23 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.3942 1.4966 1.2595 1.4822 1.4795 1.0305 1.5731 1.5484 1.5105 1.5045 1.5184 1.5182 1.0964 1.0938 1.0944 1.1088 1.1144 1.4167 1.4175 1.4126 1.0967 1.4123 1.0969 1.525 1.1106 1.1182 1.4144 1.096 1.4146 1.096 1.525 1.1054 1.1051 1.0959 1.4187 1.4172 1.1032 1.1033 1.1054 1.4125 1.0953 1.4141 1.0975 1.4152 1.0963 1.4138 1.0961 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">9 7 7 12 5 5 6 6 8 4 4 6 6 7 4 4 5 5 25 3 3 3 5 5 27 4 4 10 1 1 2 8 8 13 8 8 14 3 3 3 17 17 32 10 10 16 11 11 16 1 1 1 18 18 36 13 13 14 12 12 19 15 15 15 39 39 40 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">15 12 29 29 8 9 8 9 9 7 24 7 24 24 25 26 25 26 26 5 27 28 27 28 28 10 11 11 2 4 4 13 30 30 14 31 31 17 32 33 32 33 33 16 34 34 16 35 35 18 36 37 36 37 37 14 38 38 19 20 20 39 40 41 40 41 41 21 42 42 22 43 43 23 44 44 23 45 45 22 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">115.9736 114.4733 111.3222 111.3315 117.8162 116.0587 119.4137 114.441 117.5454 122.4721 111.8542 122.6364 116.2131 113.3805 116.6672 115.63 118.4333 117.5162 115.9045 109.9433 107.8819 113.2077 108.2262 110.256 107.1429 121.0098 120.0336 118.9489 122.5243 112.0229 125.438 120.5822 119.2859 120.1318 120.6298 119.3102 120.06 112.0462 106.943 113.09 109.4216 109.1138 105.9803 120.139 119.884 119.9769 120.0781 119.9382 119.9837 106.5546 108.3566 108.299 112.6675 112.7464 108.0499 119.6217 120.1991 120.1788 120.6493 120.4902 118.8478 110.8341 110.9311 109.794 108.2958 108.4927 108.4183 120.541 118.429 121.0287 120.7216 119.513 119.7654 120.2696 119.8311 119.8992 120.0809 119.8831 120.0351 119.5366 120.2692 120.1939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="112">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">15 15 9 9 9 12 12 12 29 29 29 7 7 7 29 29 29 8 8 9 9 8 8 9 9 5 5 6 6 9 9 5 5 6 6 8 8 7 7 24 24 4 4 4 6 6 6 24 24 24 4 4 11 11 4 4 10 10 8 8 30 30 8 8 31 31 3 3 32 32 33 33 10 10 34 34 11 11 35 35 1 1 1 36 36 36 37 37 37 12 12 20 20 12 12 19 19 17 17 42 42 17 17 43 43 19 19 44 44 20 20 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">9 9 15 15 15 7 7 7 7 7 7 12 12 12 12 12 12 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">2 4 18 36 37 5 27 28 5 27 28 17 32 33 17 32 33 7 24 7 24 25 26 25 26 10 11 10 11 10 11 1 2 1 2 1 2 25 26 25 26 3 27 28 3 27 28 3 27 28 13 30 13 30 14 31 14 31 16 34 16 34 16 35 16 35 19 20 19 20 19 20 14 38 14 38 13 38 13 38 39 40 41 39 40 41 39 40 41 21 42 21 42 22 43 22 43 23 44 23 44 23 45 23 45 22 46 22 46 21 46 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">-1.3936 179.9327 -177.9733 60.5444 -56.429 -176.6319 -58.8128 59.5675 56.0164 173.8356 -67.7841 176.0969 56.203 -60.0758 -56.5562 -176.4501 67.2711 139.161 -0.4829 -7.9828 -147.6267 -3.2522 -144.8048 143.8217 2.2691 -51.1785 129.8447 -118.4498 62.5734 95.4756 -83.5012 128.2593 -50.368 -166.6982 14.6744 -18.976 162.3966 -141.7171 5.6585 5.4831 152.8587 -78.4622 163.9323 47.0407 -151.3336 91.0609 -25.8306 60.6361 -56.9694 -173.861 -178.8687 1.0014 0.119 179.9891 178.866 -1.2476 -0.1318 179.7546 0.0385 179.9214 -179.8305 0.0524 -0.0129 179.9513 -179.8984 0.0657 -39.0294 142.2811 79.4056 -99.2839 -165.0547 16.2558 -0.1841 -179.9491 179.9331 0.1682 0.1713 179.9363 -179.7928 -0.0278 60.0558 -60.2867 179.9001 178.754 58.4115 -61.4018 -58.6168 -178.9593 61.2275 -178.332 2.0805 0.3787 -179.2088 178.1047 -1.9276 -0.6081 179.3595 0.0468 179.9343 179.6234 -0.4891 0.412 -179.9377 -179.5556 0.0948 -0.2496 179.9558 179.863 0.0684 0.0221 179.8169 -179.6277</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.2519"
                                 y3="1.6161"
                                 z3="-0.7504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.1277"
                                 y3="2.5610"
                                 z3="1.1702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.4902"
                                 y3="-0.2399"
                                 z3="1.0507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.0077"
                                 y3="0.2092"
                                 z3="0.9730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.8545"
                                 y3="-0.4297"
                                 z3="1.6881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.0671"
                                 y3="0.0055"
                                 z3="2.4577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.4248" y3="0.2966" z3="1.8935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.8976"
                                 y3="-0.6278"
                                 z3="0.1198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8095"
                                 y3="1.5954"
                                 z3="0.4911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.3576"
                                 y3="-1.3803"
                                 z3="-0.9233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.2709"
                                 y3="-0.6572"
                                 z3="0.3627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.7365"
                                 y3="0.4775"
                                 z3="1.2737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.1908"
                                 y3="-2.1619"
                                 z3="-1.7236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.1041"
                                 y3="-1.4390"
                                 z3="-0.4376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.0231"
                                 y3="2.9179"
                                 z3="-1.2988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.5639"
                                 y3="-2.1913"
                                 z3="-1.4807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.8537"
                                 y3="-0.0599"
                                 z3="0.4193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.4039"
                                 y3="2.7723"
                                 z3="-2.6726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.6534"
                                 y3="-1.0849"
                                 z3="0.9055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.0679"
                                 y3="0.4767"
                                 z3="-0.8426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.6883"
                                 y3="-1.5830"
                                 z3="0.1141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.1028"
                                 y3="-0.0216"
                                 z3="-1.6341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.9129"
                                 y3="-1.0514"
                                 z3="-1.1556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.7103"
                                 y3="-1.5038"
                                 z3="1.6217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.6948"
                                 y3="-0.7781"
                                 z3="2.8688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.9733"
                                 y3="0.8585"
                                 z3="3.1206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.7123"
                                 y3="0.1564"
                                 z3="2.9435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.3285"
                                 y3="1.3770"
                                 z3="1.7443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.2166"
                                 y3="-0.1433"
                                 z3="0.0723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.2898"
                                 y3="-1.3655"
                                 z3="-1.1259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.7072"
                                 y3="-0.0718"
                                 z3="1.1679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.0333"
                                 y3="0.4082"
                                 z3="2.3286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.6097"
                                 y3="1.5479"
                                 z3="1.0633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.7705"
                                 y3="-2.7471"
                                 z3="-2.5363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.1735"
                                 y3="-1.4609"
                                 z3="-0.2496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.3440"
                                 y3="3.4751"
                                 z3="-0.6438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.9756"
                                 y3="3.4539"
                                 z3="-1.3765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.2127"
                                 y3="-2.7995"
                                 z3="-2.1041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.0630"
                                 y3="2.1997"
                                 z3="-3.3334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.5412"
                                 y3="2.2222"
                                 z3="-2.6121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.2151"
                                 y3="3.7509"
                                 z3="-3.1225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.4860"
                                 y3="-1.5074"
                                 z3="1.8923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.4411"
                                 y3="1.2772"
                                 z3="-1.2256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.3188"
                                 y3="-2.3852"
                                 z3="0.4862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.2773"
                                 y3="0.3917"
                                 z3="-2.6231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.7184"
                                 y3="-1.4395"
                                 z3="-1.7721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2194999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO2/c1-2-23-19(22)20(17-11-7-4-8-12-17)13-18(20)15-21-14-16-9-5-3-6-10-16/h3-12,18,21H,2,13-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,23,16,21,22,13,14,19,20,10,11,6,12,7,17,8,5,9,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCCC3C3C3C3CC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s3;s10;s11;s1;s13s14;s12;s15;s17;s17;s19;s20;s21s22;s5;s6;s6;s7;s7;s3;s10;s11;s12;s12;s13;s14;s15;s15;s16;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.312697 0.000000 3.769325 4.576955 0.000000 2.349619 2.363102 3.527468 0.000000 3.207726 3.291435 2.437195 1.499810 0.000000 3.681099 2.862151 3.833308 1.499785 1.500694 0.000000 3.397442 3.487969 1.460555 2.602310 1.485365 2.571503 0.000000 2.915590 3.444493 4.502203 1.490115 2.583228 2.560581 3.877998 0.000000 1.361128 1.222625 3.817001 1.480899 2.538871 2.541979 2.940358 2.502887 0.000000 3.198575 4.468718 4.472444 2.498979 3.159487 3.665514 4.299780 1.394960 3.340020 0.000000 3.939701 3.949959 5.817023 2.499038 3.671543 3.112062 5.030177 1.394926 3.339039 2.416068 0.000000 4.615271 5.292648 1.455217 4.761285 3.726932 4.969830 2.400174 5.856301 4.746396 5.850477 7.156893 0.000000 4.356574 5.640039 5.770839 3.780674 4.483136 4.841859 5.674522 2.416103 4.574952 1.394848 2.789872 7.147246 0.000000 4.926553 5.238700 6.865688 3.780747 4.857611 4.437647 6.246204 2.416068 4.574326 2.789733 1.394960 8.250850 2.416009 0.000000 1.431005 2.728274 4.669960 3.669819 4.489591 4.866549 4.377032 4.254194 2.360333 4.516239 5.107850 5.167969 5.539291 6.031484 0.000000 5.098919 5.962105 6.846026 4.279860 5.186924 5.154700 6.516287 2.789747 5.080729 2.415818 2.416079 8.246518 1.394729 1.394930 6.218865 0.000000 5.499484 6.573440 2.452998 5.893641 4.890169 6.262206 3.749362 6.781760 5.900594 6.490476 8.146723 1.505634 7.657376 9.103756 5.966770 8.888693 0.000000 2.398073 4.217019 5.150138 4.736249 5.428770 6.061468 5.259763 5.057343 3.656474 4.911322 5.994014 5.540894 5.745759 6.694935 1.513914 6.585101 5.975647 0.000000 6.701490 7.703634 3.277338 6.785979 5.601670 6.983081 4.556945 7.605515 7.008909 7.251613 8.951016 2.500234 8.342875 9.855867 7.287249 9.585233 1.387997 7.297744 0.000000 5.441232 6.839673 3.277596 6.346722 5.608567 6.982280 4.559699 7.117888 6.129770 6.688947 8.501415 2.500270 7.773487 9.378673 5.664438 9.057227 1.387881 5.349362 2.416042 0.000000 7.690772 8.909430 4.506127 7.948466 6.827577 8.256029 5.865458 8.638873 8.152384 8.115035 10.005227 3.781991 9.085741 10.807451 8.203492 10.393316 2.403901 7.990572 1.394789 2.789863 0.000000 6.621571 8.173986 4.506294 7.576902 6.833226 8.255364 5.867614 8.212798 7.410199 7.616355 9.605074 3.782033 8.565786 10.374076 6.802921 9.908391 2.403782 6.261638 2.789648 1.394917 2.415985 0.000000 7.655985 9.116470 5.008649 8.297949 7.366875 8.823456 6.421320 8.912407 8.327823 8.280296 10.303903 4.281186 9.188753 11.047174 7.992743 10.543643 2.775552 7.538165 2.415698 2.416006 1.394698 1.394888 0.000000 3.956509 4.328449 2.601093 2.244644 1.085769 2.194946 2.145639 2.794166 3.477289 3.034118 3.870360 3.990875 4.216279 4.852875 5.308351 4.994775 4.935657 6.067942 5.427495 5.729428 6.574284 6.825634 7.196168 0.000000 4.573047 3.788988 4.594494 2.245201 2.214077 1.084914 3.440653 2.760565 3.474294 3.854396 2.962979 5.798267 4.821935 4.144128 5.815831 4.940528 7.028422 6.968549 7.612143 7.815569 8.860734 9.036092 9.505945 2.453597 0.000000 4.009865 2.593532 4.181722 2.243872 2.227831 1.084363 2.751798 3.473934 2.735712 4.638215 3.896450 5.073304 5.837071 5.266992 4.967404 6.097905 6.488020 6.299747 7.252353 7.235249 8.584875 8.570469 9.172009 3.069582 1.806218 0.000000 4.430993 4.122171 2.084436 3.359175 2.091508 2.825568 1.097639 4.649691 3.800587 5.170868 5.670516 2.643619 6.510801 6.914307 5.351131 7.274856 4.035686 6.295190 4.607227 5.069240 5.982608 6.345281 6.731095 2.554841 3.533723 2.781503 0.000000 2.962830 2.786461 2.108315 2.723324 2.160281 2.851114 1.094897 4.131095 2.487821 4.683367 5.215484 2.613241 6.077468 6.496436 3.669013 6.860683 4.030799 4.689592 5.046712 4.635267 6.336135 6.013619 6.744781 3.064824 3.879343 2.731543 1.753638 0.000000 3.140990 4.438802 1.020517 3.366248 2.642402 4.061399 2.034018 4.142902 3.515075 3.911048 5.519156 2.034417 5.169640 6.472255 4.033251 6.326159 2.661139 4.319863 3.659567 3.057998 4.697934 4.246076 4.938382 2.822152 4.849993 4.524511 2.930517 2.428089 0.000000 3.005391 4.625100 3.705801 2.720375 2.997299 3.914847 3.849572 2.163560 3.413460 1.086951 3.406549 5.036449 2.145996 3.876602 4.295176 3.395226 5.527009 4.505384 6.287046 5.672646 7.090754 6.552074 7.209607 2.811450 4.275125 4.842118 4.783785 4.286986 3.035045 0.000000 4.297439 3.685846 6.200787 2.721075 3.904100 2.939335 5.196118 2.163863 3.410906 3.406745 1.086921 7.464690 3.876694 2.145786 5.347477 3.395276 8.593576 6.430920 9.418920 9.019165 10.557492 10.202442 10.915347 4.269867 2.727943 3.486073 5.707522 5.271578 6.024687 4.314371 0.000000 5.413151 5.710723 2.105759 5.223881 4.028313 5.117901 2.646892 6.413086 5.313997 6.544875 7.638794 1.098047 7.859081 8.790978 5.992579 8.887385 2.130164 6.512704 2.622839 3.336405 3.989726 4.491163 4.749966 4.262627 5.874543 5.088819 2.414238 2.931880 2.948803 5.811091 7.841745 0.000000 4.266862 4.845695 2.109424 4.808394 4.037568 5.118184 2.651183 5.996183 4.456344 6.098771 7.259198 1.098227 7.428003 8.406960 4.544629 8.480218 2.132438 4.953573 3.336652 2.627979 4.492359 3.994352 4.753000 4.543906 6.066945 5.070665 3.011902 2.386806 2.404780 5.337284 7.494758 1.754804 0.000000 4.953090 6.505940 6.107879 4.651533 5.185263 5.745573 6.252774 3.400361 5.380147 2.154158 3.875962 7.432442 1.086090 3.400199 6.056157 2.153947 7.735415 6.006925 8.350041 7.747595 8.940416 8.380404 8.954505 4.804080 5.753069 6.755472 7.112553 6.703398 5.429690 2.467898 4.962775 8.204100 7.768571 0.000000 5.825880 5.878776 7.868540 4.651653 5.754113 5.132477 7.156762 3.400299 5.379043 3.875753 2.154236 9.244779 3.400085 1.086020 6.841150 2.154044 10.146673 7.555077 10.894833 10.439934 11.868003 11.451784 12.127225 5.774960 4.721439 5.863407 7.760528 7.369214 7.513539 4.962613 2.467578 9.741962 9.376630 4.296943 0.000000 2.071600 2.703287 4.476253 4.006001 4.576662 4.962509 4.139059 4.892622 2.639879 5.263802 5.788738 4.706580 6.406716 6.844666 1.095753 7.114496 5.589910 2.147916 6.940312 5.338051 7.908693 6.547918 7.739505 5.482345 5.996193 4.865380 4.999826 3.249200 4.005133 4.955640 5.907645 5.444924 3.918244 6.941558 7.648697 0.000000 2.072016 2.702977 5.616692 4.006153 5.072572 5.157608 5.140366 4.444015 2.639989 4.870401 5.019399 6.171418 5.756249 5.882985 1.095714 6.211154 7.039348 2.148184 8.351759 6.758155 9.291265 7.889817 9.087076 5.930344 6.037354 5.192303 6.063061 4.400203 5.022849 4.874396 5.134800 6.934921 5.532670 6.358412 6.561061 1.788692 0.000000 6.084239 6.998087 7.837932 5.365896 6.244249 6.210704 7.572849 3.875784 6.134491 3.400002 3.400226 9.237859 2.153925 2.154060 7.133717 1.086037 9.801661 7.381917 10.456456 9.922419 11.190714 10.693324 11.301968 5.985986 5.929217 7.153472 8.325938 7.934622 7.288897 4.289799 4.289739 9.896195 9.493274 2.480702 2.480757 8.075105 7.079070 0.000000 2.654837 4.641825 5.629459 4.837316 5.672097 6.273721 5.758109 4.825464 3.943253 4.505660 5.666891 6.215106 5.112978 6.160867 2.158008 5.913517 6.585020 1.094961 7.837991 5.958099 8.471961 6.770442 7.998478 6.196235 7.070880 6.654441 6.835659 5.328803 4.720701 4.199422 6.221062 7.214388 5.765808 5.293558 7.001930 3.062279 2.497061 6.612351 0.000000 2.654900 4.641509 4.514271 4.837562 5.241400 6.117177 4.901216 5.235563 3.943161 4.922712 6.347967 4.791948 5.825598 7.071227 2.157728 6.842594 5.036866 1.095210 6.341972 4.314570 6.957324 5.176806 6.457012 5.777057 7.036602 6.406734 5.929713 4.442727 3.641121 4.293360 6.862692 5.823373 4.271058 5.972189 8.014601 2.495504 3.062364 7.653947 1.759045 0.000000 3.355471 4.847801 6.020808 5.703523 6.405320 6.971123 6.123881 6.073000 4.499600 5.979632 6.930186 6.225244 6.765568 7.618797 2.161628 7.544356 6.604671 1.093487 7.956886 5.853411 8.589307 6.687836 8.030141 7.096797 7.909262 7.101658 7.111741 5.442118 5.236536 5.596333 7.293801 7.172185 5.509412 7.006975 8.421339 2.497325 2.497215 8.301860 1.780347 1.780287 0.000000 7.047241 7.798355 3.360010 6.779378 5.451979 6.749197 4.443846 7.644148 7.157098 7.401258 8.930051 2.717213 8.510955 9.869302 7.753488 9.682228 2.159812 7.941364 1.086418 3.404576 2.147844 3.876021 3.396126 5.203342 7.283496 6.987758 4.256062 5.062260 3.982731 6.518400 9.332772 2.443403 3.680027 8.591050 10.872665 7.388235 8.777917 10.569083 8.475962 7.054146 8.654379 0.000000 4.729156 6.196736 3.359932 5.971925 5.464004 6.747161 4.448418 6.754128 5.533273 6.385813 8.107993 2.717072 7.487156 9.001063 4.756715 8.727863 2.159577 4.371860 3.404523 1.086447 3.876267 2.148255 3.396627 5.751104 7.657522 6.955609 5.107244 4.303318 2.941218 5.419891 8.599037 3.681549 2.450218 7.516442 10.044416 4.415454 5.839643 9.606222 5.057741 3.350347 4.804708 4.308957 0.000000 8.651883 9.812039 5.313789 8.734901 7.531585 8.940111 6.626596 9.389608 9.050661 8.847397 10.730470 4.652750 9.765530 11.499189 9.231067 11.060717 3.389427 9.042816 2.154101 3.875917 1.086054 3.400137 2.153900 7.174571 9.460684 9.285504 6.628039 7.184752 5.588369 7.844071 11.286683 4.689566 5.436887 9.585502 12.548039 8.944994 10.313186 11.826106 9.492187 8.013006 9.662623 2.471195 4.962317 0.000000 6.901928 8.598198 5.313930 8.126282 7.540565 8.938898 6.629893 8.682849 7.833892 8.020038 10.058992 4.652749 8.890371 10.765748 6.915960 10.238466 3.389215 6.160011 3.875644 2.154078 3.400092 1.085996 2.154085 7.580409 9.751091 9.261706 7.202890 6.673501 4.903131 6.961046 10.690031 5.436464 4.694937 8.638674 11.840036 6.709992 7.970925 10.976940 6.631199 5.077548 6.457560 4.962013 2.471588 4.296934 0.000000 8.596874 10.144684 6.061461 9.295085 8.386984 9.857192 7.487327 9.833900 9.330475 9.115796 11.222035 5.367245 9.935616 11.897579 8.896166 11.311075 3.861611 8.323300 3.399928 3.400139 2.153938 2.153984 1.086059 8.167472 10.515880 10.235476 7.801091 7.818476 5.945734 8.034570 11.876807 5.814611 5.817686 9.609008 12.981508 8.677779 9.984363 12.012950 8.731072 7.229899 8.765686 4.291392 4.291831 2.480715 2.480779 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3960951 0.1242274 0.1206774</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="276">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="276">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="276">1.13231 0.85929 0.94722 0.88637 1.22659 1.13539 1.09473 0.41629 0.30071 0.23373 1.13248 0.85917 0.97435 0.84338 1.04037 1.18415 1.17554 0.36228 0.27374 0.35854 1.15940 0.83084 0.84292 0.76118 0.90647 1.18782 0.95269 0.06649 0.42928 0.10181 1.17406 0.81388 0.73370 0.47741 0.92650 0.89155 0.88454 0.05775 -0.01786 -0.03090 1.17416 0.81405 0.73500 0.52766 0.85565 0.93636 0.89401 -0.01678 0.21677 0.10771 1.17412 0.81429 0.72793 0.63654 0.90704 0.95556 0.86029 0.17259 0.27051 0.11827 1.17424 0.81411 0.73443 0.63402 0.85664 0.91526 0.90431 0.04292 0.17347 0.17830 1.17433 0.81380 0.75539 0.41199 0.92186 0.82716 0.87002 -0.22684 0.06548 -0.06825 1.17450 0.81369 0.80391 0.24253 0.74999 0.93805 0.80209 0.17066 0.06904 0.09288 1.17435 0.81395 0.75314 0.54078 0.94789 0.82614 0.86142 0.21252 0.15080 0.11728 1.17434 0.81397 0.75139 0.54719 0.92512 0.83455 0.87818 0.08541 0.21237 0.22517 1.17423 0.81413 0.72892 0.69320 0.83721 0.90359 0.93812 0.05444 0.18976 0.21494 1.17437 0.81409 0.75500 0.51291 0.92381 0.83195 0.87158 -0.02673 0.19882 0.19286 1.17437 0.81410 0.75542 0.50840 0.94313 0.82486 0.85905 0.16431 0.12839 0.06198 1.17431 0.81423 0.74865 0.57575 0.97244 0.74607 0.90575 0.16726 0.05916 0.06302 1.17438 0.81413 0.75558 0.51842 0.92714 0.83260 0.86578 0.03830 0.18770 0.13137 1.17435 0.81388 0.75913 0.35645 0.86089 0.85370 0.89727 -0.01186 -0.04257 -0.15645 1.17418 0.81433 0.72675 0.67423 0.92499 0.93373 0.87918 0.20866 0.21265 0.13568 1.17435 0.81400 0.75470 0.52878 0.86333 0.85211 0.92010 0.11991 0.15484 0.23167 1.17435 0.81400 0.75241 0.52666 0.86986 0.86507 0.90460 0.18685 0.23436 0.09233 1.17438 0.81411 0.75651 0.50233 0.86709 0.85863 0.89889 0.14686 0.19973 0.01676 1.17438 0.81411 0.75599 0.50202 0.85908 0.85015 0.91578 0.07465 0.11347 0.17632 1.17438 0.81414 0.75572 0.51305 0.87230 0.85031 0.90345 0.17496 0.11669 0.06791 0.51691 0.19106 0.51668 0.22513 0.51383 0.22904 0.51915 0.25961 0.52434 0.27212 0.51135 0.23779 0.51946 0.23580 0.51931 0.22440 0.51955 0.25982 0.52223 0.28856 0.52090 0.24802 0.52084 0.24796 0.51848 0.26238 0.51751 0.25148 0.52073 0.24653 0.51197 0.25187 0.51302 0.26702 0.51181 0.27001 0.52011 0.23541 0.52133 0.24513 0.52098 0.24808 0.52128 0.24929 0.52063 0.24647</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6445 0.2760 -1.7167</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8544</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.4469 -135.9432 -127.6769</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.1496 0.8247 -6.2489</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.2421 -4.2542 4.0121 4.1496 0.8247 -6.2489</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-40.6046 -6.6013 3.4159 13.0565 -64.4928 -19.0375 10.8306 -8.3971 -35.8067 -3.5708</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9003.7790 -1986.3140 -1689.4552 -158.8621 -122.1778 5.9990 -46.0091 -10.4461 20.8288 -1882.0702 -1764.9540 -580.4118 13.2537 99.6989 33.0788</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.518903"
                                 y3="1.5579"
                                 z3="-1.005517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.215646"
                                 y3="2.679508"
                                 z3="1.011503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.43042"
                                 y3="0.035654"
                                 z3="1.370233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.884688"
                                 y3="0.313168"
                                 z3="1.018571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.895759"
                                 y3="-0.224876"
                                 z3="2.117313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.218047"
                                 y3="0.398263"
                                 z3="2.528231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.442752"
                                 y3="0.432771"
                                 z3="2.401652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.600023"
                                 y3="-0.700422"
                                 z3="0.156914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.518478"
                                 y3="1.628548"
                                 z3="0.386854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.884862"
                                 y3="-1.724235"
                                 z3="-0.511861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.005578"
                                 y3="-0.623738"
                                 z3="-0.010127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.795719"
                                 y3="0.559435"
                                 z3="1.595137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.560165"
                                 y3="-2.653079"
                                 z3="-1.334464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.684162"
                                 y3="-1.550448"
                                 z3="-0.831967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.167194"
                                 y3="2.821569"
                                 z3="-1.72601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.962399"
                                 y3="-2.568041"
                                 z3="-1.498874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.785779"
                                 y3="0.041141"
                                 z3="0.557494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.28272"
                                 y3="2.518703"
                                 z3="-3.216126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.717557"
                                 y3="-1.299748"
                                 z3="0.099302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.807867"
                                 y3="0.884353"
                                 z3="0.054757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.657325"
                                 y3="-1.787482"
                                 z3="-0.835648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.752837"
                                 y3="0.397175"
                                 z3="-0.877661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.680584"
                                 y3="-0.941732"
                                 z3="-1.326067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.852991"
                                 y3="-1.32043"
                                 z3="2.126691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.012362"
                                 y3="-0.259043"
                                 z3="2.893355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.190394"
                                 y3="1.402106"
                                 z3="2.963289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.808135"
                                 y3="0.065806"
                                 z3="3.382102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.319281"
                                 y3="1.536782"
                                 z3="2.489415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.093821"
                                 y3="0.261021"
                                 z3="0.422638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.797218"
                                 y3="-1.788588"
                                 z3="-0.38667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.565737"
                                 y3="0.164165"
                                 z3="0.508176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.109414"
                                 y3="0.222057"
                                 z3="2.605706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.83885"
                                 y3="1.676618"
                                 z3="1.61639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.995359"
                                 y3="-3.439801"
                                 z3="-1.847536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.771357"
                                 y3="-1.481137"
                                 z3="-0.952458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.144372"
                                 y3="3.118181"
                                 z3="-1.429614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.862781"
                                 y3="3.614273"
                                 z3="-1.395931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.487426"
                                 y3="-3.288655"
                                 z3="-2.136176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.308352"
                                 y3="2.205068"
                                 z3="-3.4744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.58965"
                                 y3="1.711863"
                                 z3="-3.509229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.034386"
                                 y3="3.422511"
                                 z3="-3.802178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.916987"
                                 y3="-1.941575"
                                 z3="0.482374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.864386"
                                 y3="1.926635"
                                 z3="0.393775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.594383"
                                 y3="-2.826043"
                                 z3="-1.181029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.538301"
                                 y3="1.061092"
                                 z3="-1.256758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.410208"
                                 y3="-1.320393"
                                 z3="-2.050973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2194999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO2/c1-2-23-19(22)20(17-11-7-4-8-12-17)13-18(20)15-21-14-16-9-5-3-6-10-16/h3-12,18,21H,2,13-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,23,16,21,22,13,14,19,20,10,11,6,12,7,17,8,5,9,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCCC3C3C3C3CC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s3;s10;s11;s1;s13s14;s12;s15;s17;s17;s19;s20;s21s22;s5;s6;s6;s7;s7;s3;s10;s11;s12;s12;s13;s14;s15;s15;s16;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.327732 0.000000 4.081658 3.757702 0.000000 2.404182 2.459112 3.345239 0.000000 3.649474 3.124194 2.457054 1.573119 0.000000 3.784301 2.917079 3.844965 1.548367 1.518420 0.000000 4.089353 3.119396 1.482234 2.710018 1.518210 2.664031 0.000000 2.760450 3.751100 4.272988 1.510471 2.640800 2.641242 3.947336 0.000000 1.394162 1.259528 3.492900 1.504460 2.611024 2.566806 3.055441 2.578122 0.000000 3.339166 4.707594 4.198879 2.548182 3.184172 3.722656 4.308018 1.416654 3.490427 0.000000 3.454547 4.442846 5.647147 2.536570 3.788939 3.268488 5.169190 1.417521 3.378764 2.441366 0.000000 5.135787 4.574538 1.479517 4.722212 3.809832 5.102400 2.490575 5.724488 4.606002 5.618045 7.087624 0.000000 4.350262 5.978945 5.519913 3.845994 4.536649 4.934384 5.700750 2.457370 4.730790 1.412608 2.821580 6.898428 0.000000 4.439686 5.772479 6.689807 3.838569 4.980702 4.601101 6.377672 2.458468 4.648989 2.822898 1.412335 8.141933 2.445335 0.000000 1.496553 2.741624 4.908732 3.786767 4.911785 5.007521 5.033476 4.242974 2.451713 4.759574 4.782344 5.643754 5.662636 5.681805 0.000000 4.820525 6.432994 6.640294 4.353824 5.288810 5.297103 6.604872 2.843537 5.209614 2.449972 2.449193 8.063881 1.414398 1.414638 6.075579 0.000000 5.734389 5.672862 2.491644 5.695682 4.941720 6.329081 3.837985 6.441184 5.539326 6.034587 7.840249 1.524976 7.149080 8.729471 6.121856 8.430347 0.000000 2.421924 4.231217 5.878890 4.812422 6.010202 6.194250 6.236008 4.845148 3.718793 5.067361 5.250459 6.604593 5.649765 5.814810 1.524966 6.000383 6.787356 0.000000 6.066902 6.403365 2.937611 5.901839 5.148825 6.634330 4.361971 6.346206 6.006136 5.651620 7.753436 2.558099 6.580044 8.456890 6.646640 7.946349 1.418654 7.111639 0.000000 6.450262 6.357724 3.722622 6.785682 6.165701 7.464437 4.976552 7.576199 6.378618 7.205443 8.941776 2.554816 8.290432 9.839368 6.528806 9.552506 1.417185 7.103874 2.441528 0.000000 7.026111 7.606429 4.313079 7.116796 6.480621 7.960144 5.759537 7.405132 7.162704 6.550500 8.779617 3.857760 7.286305 9.344495 7.480717 8.680368 2.458516 7.713238 1.412508 2.820317 0.000000 7.364906 7.572169 4.885387 7.869850 7.318514 8.668050 6.241167 8.487953 7.482467 7.935278 9.849951 3.858187 8.866720 10.617263 7.381343 10.176651 2.460842 7.711573 2.824247 1.414113 2.444308 0.000000 7.627813 8.132380 5.127300 8.019068 7.457817 8.890420 6.574195 8.415814 7.833706 7.649262 9.780315 4.371428 8.416574 10.394356 7.823968 9.780689 2.846775 8.002158 2.452209 2.450082 1.415225 1.413847 0.000000 4.305688 4.168294 2.761370 2.227324 1.096429 2.231259 2.197333 2.704912 3.488034 2.861778 3.871714 4.138784 4.082890 4.846074 5.665526 4.936565 5.082760 6.593125 5.000065 6.418668 6.273530 7.457431 7.399497 0.000000 4.553339 3.924874 4.705854 2.261390 2.254643 1.093756 3.557835 2.802311 3.475231 3.874731 3.090257 6.007419 4.879585 4.282601 5.850927 5.052298 7.194517 6.930605 7.360816 8.397677 8.664045 9.564512 9.686945 2.525311 0.000000 4.028225 2.528114 4.185131 2.249705 2.244733 1.094414 2.861557 3.530462 2.672221 4.684445 4.029906 5.238632 5.920468 5.416681 5.005131 6.230006 6.584431 6.344748 7.099741 7.596268 8.455570 8.880186 9.265228 3.146545 1.854707 0.000000 5.185813 4.067785 2.106126 3.591484 2.141832 3.161866 1.108806 4.754417 4.102049 5.061563 5.929125 2.717978 6.401857 7.108867 6.130984 7.315673 4.104313 7.343364 4.594154 5.266792 6.003362 6.534942 6.850018 2.501409 3.865307 3.309423 0.000000 3.948914 2.417861 2.177289 2.918577 2.172147 2.781324 1.114355 4.355225 2.794019 4.949761 5.442422 2.808503 6.361462 6.752556 4.650817 7.147644 4.240976 6.006977 5.030589 5.147876 6.397297 6.493030 7.031679 3.109575 3.806310 2.557570 1.788754 0.000000 3.247746 3.395509 1.030546 3.037988 2.658279 3.926936 2.090427 3.826156 2.948817 3.699606 5.193646 2.088124 4.993095 6.183894 4.035504 6.104192 2.704288 4.897518 3.069941 3.783916 4.298629 4.838982 5.054006 3.032303 4.820337 4.306165 2.979623 2.549323 0.000000 3.478905 4.700410 3.372972 2.752212 2.953783 3.911230 3.774481 2.174786 3.577062 1.096714 3.433982 4.727576 2.180284 3.919608 4.815004 3.444258 5.024264 5.176320 4.567092 6.225469 5.472991 6.922562 6.600118 2.557199 4.243222 4.831531 4.496619 4.536136 2.903775 0.000000 3.676542 4.219407 6.059172 2.733264 4.026091 3.105974 5.361191 2.175988 3.383034 3.434184 1.096908 7.451762 3.918483 2.179428 4.858341 3.443431 8.352568 5.494768 8.421590 9.412158 9.522587 10.413828 10.467786 4.313710 2.877700 3.633502 6.094885 5.447273 5.661033 4.337710 0.000000 6.020526 5.223667 2.092883 5.241026 4.059518 5.330937 2.682746 6.280543 5.321552 6.200812 7.627651 1.110620 7.479002 8.700529 6.618958 8.639604 2.164572 7.645858 2.994626 3.135398 4.275183 4.376322 4.839851 4.278946 6.147385 5.441356 2.433740 3.086563 2.971518 5.315899 7.956817 0.000000 5.087091 4.220262 2.176472 4.952594 4.220652 5.295078 2.811597 6.112424 4.527734 6.197475 7.401579 1.118217 7.523508 8.544244 5.341436 8.601104 2.166269 6.407000 3.454336 2.635035 4.617286 4.043338 4.856878 4.782509 6.293973 5.213712 3.136281 2.670197 2.544422 5.407485 7.638295 1.779804 0.000000 5.090484 6.799118 5.845408 4.723516 5.221580 5.824746 6.244743 3.447845 5.559504 2.177018 3.917558 7.127435 1.095984 3.439578 6.317071 2.179627 7.163986 6.155052 6.403704 8.282568 6.929090 8.700437 8.089029 4.646636 5.798928 6.828334 6.891878 6.995219 5.328491 2.509219 5.014458 7.700603 7.845133 0.000000 5.227037 6.474767 7.717587 4.712821 5.896875 5.317269 7.316300 3.449287 5.436071 3.918937 2.177406 9.167822 3.439641 1.096045 6.349014 2.179968 9.794699 6.424233 9.548748 10.887149 10.433834 11.676502 11.470723 5.804938 4.888338 6.038995 8.029393 7.619068 7.215031 5.015645 2.508782 9.717484 9.523972 4.346917 0.000000 2.122186 2.701687 4.452088 4.109794 4.931663 5.230929 4.715373 4.809265 2.721531 5.226908 5.561098 4.933603 6.257200 6.539341 1.105439 6.849471 5.372416 2.201553 6.063842 5.631875 6.890183 6.518097 7.100967 5.731554 6.190239 5.140887 5.777272 4.251421 3.623165 5.058688 5.659480 5.937884 4.500650 6.827001 7.283156 0.000000 2.121165 2.662387 5.594939 4.089938 5.293115 5.086057 5.464345 4.644507 2.690719 5.411259 4.946996 6.322986 6.306332 5.912071 1.105066 6.529931 6.963431 2.202239 7.584425 7.352177 8.485556 8.283475 8.812742 6.146530 5.892544 4.899368 6.523420 4.916632 4.826281 5.598654 4.778581 7.227928 5.910491 7.069758 6.437145 1.788902 0.000000 5.794791 7.498759 7.639819 5.449753 6.354446 6.363972 7.664695 3.939479 6.273692 3.443712 3.442970 9.042936 2.181979 2.181978 6.966133 1.095943 9.316079 6.720255 8.733548 10.421932 9.357957 10.955920 10.466745 5.937597 6.053969 7.299599 8.351453 8.233187 7.092112 4.350701 4.349792 9.618863 9.613012 2.513275 2.513322 7.772316 7.422070 0.000000 2.671599 4.641381 6.492707 4.893421 6.258378 6.269312 6.725890 4.659763 3.983159 4.939170 4.783713 7.379693 5.314539 5.170186 2.176966 5.424126 7.620839 1.103175 7.833688 8.052318 8.451280 8.659925 8.851034 6.776388 6.864093 6.488644 7.829467 6.551195 5.526392 5.269430 5.012183 8.381660 7.258725 5.882958 5.651610 3.114119 2.550378 6.059719 0.000000 2.675031 4.665322 5.540715 4.912683 5.958409 6.389691 6.135182 4.827145 4.006136 4.740102 5.419162 6.232446 5.259777 5.880088 2.178274 5.808145 6.202736 1.103288 6.375213 6.520734 6.850125 6.991474 7.150078 6.405291 7.123699 6.674716 7.221756 6.069641 4.516482 4.695383 5.860391 7.300345 6.166670 5.592575 6.601698 2.549667 3.115454 6.487150 1.788407 0.000000 3.396005 4.874057 6.655818 5.799195 6.954353 7.114859 7.043295 5.926569 4.582646 6.167535 6.291245 7.210959 6.732786 6.846411 2.165466 7.054445 7.326281 1.105440 7.752564 7.446484 8.266796 7.985728 8.382636 7.594728 7.892806 7.154715 8.141022 6.706157 5.689760 6.235182 6.454953 8.274961 6.885563 7.199682 7.389558 2.552216 2.552065 7.729088 1.792372 1.791626 0.000000 5.842711 6.221981 2.628233 5.331741 4.489667 6.002412 3.929757 5.664256 5.694582 4.908513 7.064075 2.740073 5.814322 7.723856 6.651695 7.186359 2.166012 7.156153 1.095261 3.426975 2.188539 3.919374 3.450741 4.159608 6.618227 6.589423 4.109168 4.782809 2.859883 3.817587 7.773414 3.037576 3.792548 5.639532 8.818054 6.215203 7.565822 7.968486 7.755958 6.448025 7.921122 0.000000 6.545255 6.157532 4.039975 6.967327 6.385832 7.553322 5.080752 7.916751 6.389825 7.726666 9.238171 2.755338 8.892949 10.235591 6.455568 10.084462 2.178367 7.153240 3.436783 1.097487 3.917783 2.178335 3.442611 6.799620 8.547996 7.526450 5.370843 5.020127 4.122167 6.816578 9.594092 3.298204 2.379095 8.993232 11.249190 5.461885 7.162817 11.002558 8.154047 6.710148 7.391833 4.331658 0.000000 7.524761 8.299080 4.970806 7.528031 6.912799 8.400236 6.378990 7.620226 7.724553 6.606238 8.954356 4.733260 7.158283 9.372320 8.086304 8.566569 3.449210 8.200504 2.176614 3.916604 1.096293 3.438486 2.179792 6.548418 9.002925 9.004767 6.597017 7.126213 4.935144 5.547674 9.782768 5.082854 5.584031 6.651740 10.455122 7.606010 9.122435 9.143608 8.844172 7.272366 8.808967 2.522469 5.014066 0.000000 8.076415 8.239416 5.834642 8.756897 8.264582 9.562380 7.136839 9.413308 8.242279 8.902954 10.750168 4.732006 9.827675 11.530146 7.917963 11.112782 3.450824 8.193419 3.920340 2.178465 3.439445 1.096108 2.179860 8.470571 10.496730 9.701299 7.439383 7.275734 5.753507 7.917549 11.279146 5.232578 4.724382 9.665941 12.573114 6.994255 8.781587 11.885299 9.191839 7.503654 8.330730 5.015427 2.505078 4.346766 0.000000 8.499903 9.139563 6.192075 8.994216 8.482447 9.918148 7.649182 9.297494 8.803597 8.446309 10.636680 5.467394 9.097089 11.163509 8.641671 10.461951 3.942778 8.676254 3.445936 3.444198 2.183526 2.181476 1.096003 8.378958 10.693814 10.321104 7.926100 8.116524 6.073186 7.411889 11.367696 5.912617 5.931798 8.671034 12.232052 7.940374 9.655172 11.074283 9.511483 7.766538 8.999102 4.359622 4.348511 2.514160 2.513694 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3473233 0.1331939 0.1287891</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= 265 266 266 266 266 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17020 NPrTT= 86457 LenC2= 14642 LenP2D= 45095.</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= 276 RedAO= T EigKep= 9.78D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 269 269 269 269 269 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-979.330351216450</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.398885902027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068534685577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.617479802454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.218593900427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.695518436678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.921961365776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.671087465468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.975569028790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.760319191889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089231726421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.761158424134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000839232245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.761341914440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000183490306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.761367486581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025572141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.761538605792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171119211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.761537805925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000799866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.761539195261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001389336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.761539247325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.761539331019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.761539332835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.761539332907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.761539332900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-979.761539333</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.764681717446e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.965727058816e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.167192497269e+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=741509961.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250482 IEndB=      250482 NGot=   939524096 MDV=   208640964</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640964 LenY=   208564347</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=  38226 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.53578079e-01 1.08599932e-01 -6.75396053e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005615748 -0.017517694 -0.007254370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005934873 0.049714447 0.014152630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002664422 -0.010193145 0.001543650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016163002 -0.011960750 -0.011894861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014806917 -0.013643705 0.008123254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007947526 0.003503646 0.022836101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009240569 -0.003818978 0.010076179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008899525 0.004040843 0.003809580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005639143 -0.033844099 0.006857125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007277823 -0.004390152 -0.007877392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009434425 0.003893463 0.004468420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012532000 0.002385125 0.000090717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005307111 -0.005197297 -0.007898497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010566247 0.000070541 0.001772061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006153391 0.026122406 -0.017146937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008696348 -0.007347446 -0.007773912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019971987 0.010539413 0.016958103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000843922 -0.008728328 -0.002248335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008124012 -0.011120883 0.005694168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001259236 0.005253747 -0.012113712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006749457 -0.009701635 0.004947928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001684704 0.004367294 -0.012668080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009736093 -0.004187897 -0.008201780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000277304 -0.006471923 -0.007072572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006238325 -0.003806769 -0.001465430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000036350 0.008183003 0.001083939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005103672 -0.000004430 0.006300542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006129645 0.015420960 0.000884993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001636950 -0.004610809 -0.010976672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005920755 0.001647376 0.001179082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000195585 0.003859733 0.005665702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002417232 -0.002669089 0.006376549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000359860 0.015010729 -0.001200881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002561463 -0.003821344 -0.004937923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006663328 -0.000209130 0.001195250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000778864 0.005316524 0.006451145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005176300 0.004851278 0.003442155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004166122 -0.004031088 -0.003872736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004180977 -0.001716398 -0.004536413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006771757 -0.001727027 -0.000168178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000830461 0.006116586 -0.001970553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003186158 -0.000947956 0.005885432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004586139 0.006113198 -0.000469674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004199667 -0.004947366 0.002162330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001507851 0.002469709 -0.006367170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005179659 -0.002264684 -0.003840959</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049714447</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009224593</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">1</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">-979.791144465773</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.791161351991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016886218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.791161346526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.791161408255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.791161419799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.791161421289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.791161421417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.791161421410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-979.791161421</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.747597717753e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.933956398718e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.152637738684e+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=741509961.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250482 IEndB=      250482 NGot=   939524096 MDV=   208640964</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640964 LenY=   208564347</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=  38226 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"/>
                  </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="276">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="276">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="276">-18.802185 -18.755553 -13.980149 -10.026204 -9.955121 -9.936109 -9.922069 -9.921223 -9.919696 -9.916443 -9.909434 -9.908428 -9.905336 -9.905032 -9.904618 -9.903275 -9.902621 -9.902092 -9.901549 -9.901233 -9.900686 -9.895714 -9.893416 -1.003719 -0.924942 -0.828083 -0.804131 -0.770186 -0.766500 -0.705724 -0.690806 -0.678094 -0.672345 -0.668028 -0.634745 -0.612240 -0.581434 -0.559723 -0.547767 -0.539562 -0.536156 -0.524411 -0.516377 -0.494167 -0.477909 -0.460007 -0.440195 -0.437056 -0.429859 -0.421355 -0.412948 -0.403958 -0.398580 -0.396224 -0.391859 -0.384572 -0.376211 -0.371072 -0.368116 -0.363388 -0.361082 -0.350089 -0.348446 -0.342640 -0.338628 -0.324521 -0.320326 -0.316290 -0.309817 -0.308457 -0.301644 -0.295258 -0.293238 -0.292816 -0.273277 -0.254159 -0.251555 -0.233318 -0.223952 -0.220993 -0.215935 -0.211290 -0.169543 -0.049317 -0.038800 -0.034095 -0.033730 -0.032885 0.044033 0.062689 0.080407 0.086839 0.091327 0.096470 0.101115 0.104069 0.104947 0.109326 0.114483 0.121116 0.124085 0.130574 0.134093 0.135354 0.138730 0.143625 0.144940 0.153518 0.157194 0.161142 0.164435 0.167111 0.173640 0.178511 0.180205 0.182182 0.188674 0.190049 0.194421 0.203790 0.211886 0.214529 0.222157 0.229416 0.231430 0.236283 0.242951 0.247432 0.257965 0.264629 0.268714 0.272155 0.274340 0.276304 0.280071 0.284419 0.289346 0.294859 0.300241 0.302366 0.304710 0.314859 0.321708 0.332768 0.340270 0.340840 0.347409 0.348693 0.352294 0.357881 0.362140 0.363976 0.367071 0.371113 0.373900 0.376627 0.387044 0.390708 0.395372 0.402882 0.405604 0.409827 0.411941 0.415467 0.418647 0.427327 0.429642 0.431815 0.440333 0.445820 0.453061 0.457831 0.463596 0.475329 0.480072 0.486813 0.490922 0.493804 0.501110 0.503361 0.528715 0.541651 0.560708 0.570089 0.585430 0.594869 0.606372 0.613957 0.618673 0.627117 0.634270 0.636783 0.659829 0.665385 0.679782 0.713802 0.719929 0.728404 0.754015 0.761558 0.779131 0.802941 0.805181 0.829619 0.848637 0.858390 0.880303 0.896979 0.903063 0.913112 0.913846 0.918795 0.921217 0.935203 0.942933 0.951900 0.964638 0.969190 0.990061 1.001255 1.006792 1.016399 1.036664 1.048237 1.052583 1.066552 1.070844 1.073842 1.086348 1.107180 1.113785 1.129431 1.134847 1.161905 1.169409 1.178729 1.192550 1.218602 1.227421 1.230612 1.255384 1.271791 1.291230 1.301496 1.323125 1.334275 1.370353 1.388088 1.486533 1.509339 1.616017 1.701041 1.803598 22.306508 22.334961 22.460264 22.494874 22.533486 22.557843 22.559480 22.561404 22.579279 22.596030 22.620268 22.625074 22.652972 22.656212 22.678065 22.685731 22.688620 22.709151 22.780270 22.786843 31.521882 41.523309 41.583132</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="276">29.115283 29.116842 22.048687 15.956009 15.959627 15.955123 15.957881 15.956401 15.957916 15.954566 15.955492 15.955969 15.955867 15.955960 15.956020 15.954518 15.956014 15.954423 15.956004 15.956254 15.955133 15.954699 15.956543 2.473757 2.797760 1.661969 1.553204 1.494107 1.520185 1.536045 1.558515 1.625152 1.605227 1.605169 1.604043 1.607110 1.537679 1.538842 1.391829 1.446315 1.516403 1.378802 1.434991 1.639302 1.072664 1.034034 1.187911 1.219461 1.136758 1.368361 1.431472 1.538659 1.480752 1.714006 1.212528 1.323229 1.344882 1.191516 1.236597 1.386795 1.288847 1.184094 1.392463 1.324073 1.245536 1.015776 1.193881 1.238597 1.392050 1.168651 1.360882 1.819682 1.558013 1.420172 1.445461 2.169135 1.629470 1.929466 1.145424 1.127945 1.222282 1.648232 1.652494 2.129337 1.444598 1.492564 1.376073 1.402573 1.733655 1.565796 1.429133 1.497096 1.267551 1.362591 1.231783 1.328679 1.253277 1.454001 1.217911 1.291105 1.186730 1.237823 1.183564 1.235133 1.322259 1.267611 1.208327 1.295673 1.272955 1.175625 1.154221 1.089588 1.353315 1.304307 1.380477 1.308813 1.163280 1.359057 1.324560 1.490724 1.252692 1.706449 1.504556 1.113692 1.624147 1.322891 1.249575 1.372056 1.385739 1.366969 1.328145 1.387954 1.367412 1.291402 1.506851 1.488812 1.442114 1.587733 1.532333 1.517001 1.611616 1.494657 1.588289 1.549880 1.409715 1.590505 1.546933 1.578345 1.651371 1.733785 1.893035 1.631902 2.038024 1.664312 1.617162 1.764259 2.273662 2.028849 1.847903 1.812176 1.771290 1.750214 2.108766 1.844482 2.135914 1.946817 1.659492 2.081750 2.290273 2.219528 2.470209 1.839264 2.297827 1.865317 2.409660 2.019449 1.831304 1.950820 2.369848 1.758337 2.309808 1.930853 2.100862 1.927226 2.110645 2.131833 2.032183 2.070748 2.210746 2.718762 3.428981 2.262177 2.019493 2.034071 1.998951 2.535367 2.669412 2.624504 2.606980 2.426928 2.470509 2.638993 2.354356 2.405961 2.722619 2.714284 2.823929 2.882868 2.941471 2.736156 2.894277 2.809392 2.904309 2.947801 2.970757 2.877270 2.886295 3.046887 2.903053 2.880896 2.906895 2.898575 2.944474 2.911848 3.034505 2.534054 2.706484 2.657330 2.656974 2.839392 2.720903 2.687494 2.803881 2.701435 2.650180 2.588715 2.597600 2.785635 2.777038 2.800763 2.677794 2.715575 2.862945 2.943151 3.032788 2.741771 2.948180 2.889905 2.895616 3.021818 3.555960 5.110504 5.467361 57.411579 57.408755 57.406749 57.405342 57.409788 57.410648 57.406120 57.406999 57.405473 57.398303 57.382410 57.399773 57.396922 57.386934 57.386908 57.393757 57.396890 57.390766 57.381102 57.382081 80.072731 105.848694 105.838286</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.747597717753D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12069.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-25T10:02:03.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.232632 -0.203994 -0.238893 0.089374 -0.244592 -0.637132 -0.427715 0.455061 0.142660 -0.398259 -0.447674 -0.548546 -0.248658 -0.234012 -0.226649 -0.245391 0.495231 -0.684384 -0.413791 -0.420496 -0.235280 -0.235954 -0.242913 0.292038 0.258190 0.257137 0.221242 0.203540 0.250859 0.244735 0.256289 0.220628 0.189214 0.231077 0.231208 0.219142 0.231011 0.232744 0.236158 0.219958 0.218180 0.244480 0.233543 0.230939 0.229431 0.232897</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="276">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="276">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="276">1.13243 0.85921 0.95336 0.90200 1.24338 1.13650 1.02908 0.45589 0.34570 0.20164 1.13252 0.85916 0.97293 0.86151 1.04026 1.10213 1.23761 0.38177 0.26885 0.40423 1.15937 0.83097 0.83379 0.76594 0.89669 1.21500 0.92836 0.08598 0.47960 0.11015 1.17420 0.81392 0.72375 0.56616 0.91442 0.87978 0.84601 0.12574 0.02604 -0.05260 1.17429 0.81407 0.73512 0.55102 0.85433 0.92523 0.84786 -0.00630 0.18559 0.10784 1.17423 0.81427 0.73212 0.65381 0.89401 0.95356 0.83158 0.16785 0.25048 0.12416 1.17430 0.81420 0.72960 0.66394 0.83957 0.93928 0.86453 0.06478 0.21208 0.13291 1.17438 0.81387 0.75331 0.44156 0.91311 0.85115 0.82385 -0.24458 -0.03349 0.02625 1.17463 0.81378 0.80293 0.26919 0.74347 0.89788 0.79853 0.17224 0.06552 0.05388 1.17439 0.81399 0.75226 0.56604 0.93715 0.85792 0.81580 0.22478 0.11805 0.16031 1.17439 0.81400 0.75109 0.56327 0.91632 0.86931 0.82617 0.09554 0.20419 0.21053 1.17430 0.81420 0.72851 0.68217 0.80564 0.91905 0.92126 0.04975 0.22083 0.16807 1.17442 0.81413 0.75501 0.52372 0.91610 0.86888 0.81917 -0.00349 0.17835 0.18742 1.17442 0.81414 0.75533 0.52096 0.93513 0.85498 0.81408 0.15535 0.06352 0.13897 1.17444 0.81420 0.75060 0.60334 0.95960 0.75679 0.85749 0.18454 0.08422 0.04204 1.17442 0.81417 0.75518 0.53476 0.91387 0.86512 0.82216 0.01668 0.14601 0.19996 1.17442 0.81398 0.75665 0.40809 0.85551 0.90332 0.81675 -0.00817 -0.20158 0.05730 1.17422 0.81436 0.72616 0.68341 0.93667 0.92585 0.85851 0.23159 0.20341 0.11707 1.17439 0.81403 0.75205 0.55777 0.87721 0.90587 0.82768 0.19263 0.12236 0.15986 1.17440 0.81406 0.75148 0.55204 0.86061 0.92019 0.82957 0.13613 0.21835 0.18371 1.17442 0.81414 0.75524 0.51964 0.85524 0.92121 0.82580 0.05682 0.15492 0.14628 1.17442 0.81415 0.75558 0.51759 0.86770 0.90853 0.82574 0.17042 0.03595 0.15223 1.17442 0.81418 0.75530 0.52885 0.86668 0.89969 0.83540 0.14880 0.01654 0.20419 0.51427 0.20593 0.51205 0.23569 0.50771 0.22230 0.51364 0.27052 0.50933 0.26309 0.50422 0.23300 0.51523 0.23672 0.51574 0.24546 0.51215 0.26387 0.51336 0.28742 0.51620 0.25862 0.51623 0.25922 0.51329 0.26234 0.51287 0.25792 0.51605 0.25664 0.50833 0.25819 0.50852 0.25980 0.50739 0.28363 0.51248 0.21957 0.51639 0.25127 0.51640 0.26039 0.51640 0.25980 0.51614 0.25762</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.259186 -0.260957 -0.305851 -0.017412 -0.189050 -0.596058 -0.435187 0.480600 0.207947 -0.420695 -0.424811 -0.483790 -0.233709 -0.226894 -0.227273 -0.242326 0.423729 -0.671258 -0.383833 -0.440517 -0.223712 -0.222314 -0.244056 0.279801 0.252260 0.269998 0.215839 0.227578 0.262782 0.248059 0.238803 0.223979 0.199216 0.225177 0.224549 0.224365 0.229210 0.227315 0.233477 0.231678 0.208978 0.267954 0.232345 0.223210 0.223802 0.226238</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">-2.03552651e-01 1.62770742e-02 -4.83569648e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5174 0.0414 -1.2291</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3342</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.9516 -132.3384 -130.4214</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.7624 -1.5891 -2.1985</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.6189 -1.7679 0.1490 3.7624 -1.5891 -2.1985</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-75.1759 -30.0304 9.2855 1.8935 8.8262 -36.8732 -12.4369 -1.4775 -46.3692 7.6829</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8167.6774 -2186.3645 -1979.3703 37.6009 -294.3699 -108.0102 -70.9205 -71.6896 -62.9143 -1716.1099 -1710.2406 -646.4683 91.2888 29.9423 -36.5411</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-979.7911614</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.546E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.739E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.2036148,-1.3144231,0.1108083,2.7972392,-1.181483,-1.6345416</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H23N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2035527 0.0162771 -0.4835696</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.51890329"
                        y3="1.55789997"
                        z3="-1.00551692">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008225 0.000000644 -0.000030188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000010764 -0.000008575 -0.000018168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000019154 0.000015282 0.000017297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000048910 -0.000051380 0.000074974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000067392 -0.000028091 -0.000063031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000008910 0.000016138 0.000001732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000027952 0.000017774 0.000006758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000017271 0.000015822 -0.000008793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010920 0.000031351 0.000001061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007277 -0.000004728 -0.000006475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004228 -0.000003395 0.000009028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000035515 -0.000024156 -0.000006884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001566 -0.000000292 -0.000000617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001864 -0.000003674 -0.000000199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000656 -0.000026038 0.000003493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001283 0.000001202 0.000000665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000025306 0.000051737 0.000002641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000013347 -0.000003640 0.000002426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000012939 -0.000051951 -0.000034590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000022045 -0.000007666 0.000025661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000024525 0.000002912 0.000020300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010489 -0.000023494 -0.000011872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014386 0.000028196 -0.000002186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012077 0.000001117 0.000001925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007009 0.000008613 0.000007005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008256 0.000000493 0.000000987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005699 0.000004230 -0.000004449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006684 0.000006137 -0.000006485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001553 -0.000002329 0.000000111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000526 0.000004448 0.000003459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000809 -0.000000464 -0.000001239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009098 0.000004423 0.000001409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001537 0.000008341 0.000000965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000769 -0.000002606 0.000003024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000017 -0.000001170 -0.000001839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000932 0.000011847 0.000000443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000006917 0.000007957 0.000004765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000159 -0.000004337 0.000003038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000003118 -0.000003019 -0.000000418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000005945 0.000004495 0.000001701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000175 -0.000006876 -0.000006997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000004395 0.000012138 0.000011084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000002289 0.000002358 -0.000004770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000004822 -0.000000419 -0.000000523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000001716 0.000004667 0.000001496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000000343 -0.000004022 0.000002274</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.21564637"
                        y3="2.67950814"
                        z3="1.01150269"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.43042044"
                        y3="0.03565398"
                        z3="1.37023296"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.88468768"
                        y3="0.31316803"
                        z3="1.01857136"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.89575882"
                        y3="-0.22487585"
                        z3="2.11731257"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.21804656"
                        y3="0.39826289"
                        z3="2.52823103"/>
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                        id="a7"
                        x3="0.44275231"
                        y3="0.4327713"
                        z3="2.40165236"/>
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                        id="a8"
                        x3="-2.60002328"
                        y3="-0.70042232"
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                        id="a9"
                        x3="-1.51847842"
                        y3="1.62854802"
                        z3="0.38685397"/>
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                        id="a10"
                        x3="-1.88486182"
                        y3="-1.72423477"
                        z3="-0.51186078"/>
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                        id="a11"
                        x3="-4.0055777"
                        y3="-0.62373794"
                        z3="-0.01012671"/>
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                        id="a12"
                        x3="2.79571924"
                        y3="0.55943483"
                        z3="1.59513749"/>
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                        x3="-2.56016494"
                        y3="-2.65307913"
                        z3="-1.33446423"/>
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                        id="a14"
                        x3="-4.68416189"
                        y3="-1.55044823"
                        z3="-0.83196734"/>
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                        x3="-1.16719447"
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                        z3="-1.72600994"/>
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                        x3="3.78577943"
                        y3="0.04114132"
                        z3="0.5574937"/>
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                        z3="-3.21612587"/>
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                        y3="-1.29974839"
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                        x3="4.80786738"
                        y3="0.88435329"
                        z3="0.05475747"/>
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                        y3="-1.78748223"
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                        id="a35"
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                        id="a37"
                        x3="-1.86278082"
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                        id="a38"
                        x3="-4.48742584"
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                        z3="-2.13617615"/>
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                        id="a39"
                        x3="-2.30835241"
                        y3="2.20506801"
                        z3="-3.47439987"/>
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                        id="a40"
                        x3="-0.58965032"
                        y3="1.7118634"
                        z3="-3.50922949"/>
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                        id="a41"
                        x3="-1.03438614"
                        y3="3.42251127"
                        z3="-3.80217846"/>
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                        id="a42"
                        x3="2.91698739"
                        y3="-1.94157508"
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                        id="a43"
                        x3="4.86438612"
                        y3="1.92663482"
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                        id="a44"
                        x3="4.5943832"
                        y3="-2.82604302"
                        z3="-1.18102937"/>
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                        id="a45"
                        x3="6.53830114"
                        y3="1.06109217"
                        z3="-1.25675759"/>
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                        id="a46"
                        x3="6.41020789"
                        y3="-1.3203932"
                        z3="-2.05097269"/>
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               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.2194999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H23NO2/c1-2-23-19(22)20(17-11-7-4-8-12-17)13-18(20)15-21-14-16-9-5-3-6-10-16/h3-12,18,21H,2,13-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,23,16,21,22,13,14,19,20,10,11,6,12,7,17,8,5,9,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCCC3C3C3C3CC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s3;s10;s11;s1;s13s14;s12;s15;s17;s17;s19;s20;s21s22;s5;s6;s6;s7;s7;s3;s10;s11;s12;s12;s13;s14;s15;s15;s16;s18;s18;s18;s19;s20;s21;s22;s23;/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">000055340</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H23NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-1.5189"
                        y3="1.5579"
                        z3="-1.00552"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.21565"
                        y3="2.67951"
                        z3="1.0115"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.43042"
                        y3="0.03565"
                        z3="1.37023"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.88469"
                        y3="0.31317"
                        z3="1.01857"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.89576"
                        y3="-0.22488"
                        z3="2.11731"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.21805"
                        y3="0.39826"
                        z3="2.52823"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.44275"
                        y3="0.43277"
                        z3="2.40165"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.60002"
                        y3="-0.70042"
                        z3="0.15691"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.51848"
                        y3="1.62855"
                        z3="0.38685"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.88486"
                        y3="-1.72424"
                        z3="-0.51186"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.00558"
                        y3="-0.62374"
                        z3="-0.01013"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.79572"
                        y3="0.55944"
                        z3="1.59514"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.56017"
                        y3="-2.65308"
                        z3="-1.33446"/>
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                        id="a14"
                        x3="-4.68416"
                        y3="-1.55045"
                        z3="-0.83197"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.16719"
                        y3="2.82157"
                        z3="-1.72601"/>
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                        id="a16"
                        x3="-3.9624"
                        y3="-2.56804"
                        z3="-1.49887"/>
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                        id="a17"
                        x3="3.78578"
                        y3="0.04114"
                        z3="0.55749"/>
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                        id="a18"
                        x3="-1.28272"
                        y3="2.5187"
                        z3="-3.21613"/>
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                        id="a19"
                        x3="3.71756"
                        y3="-1.29975"
                        z3="0.0993"/>
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                        id="a20"
                        x3="4.80787"
                        y3="0.88435"
                        z3="0.05476"/>
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                        id="a21"
                        x3="4.65733"
                        y3="-1.78748"
                        z3="-0.83565"/>
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                        id="a22"
                        x3="5.75284"
                        y3="0.39718"
                        z3="-0.87766"/>
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                        id="a23"
                        x3="5.68058"
                        y3="-0.94173"
                        z3="-1.32607"/>
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                        id="a24"
                        x3="-0.85299"
                        y3="-1.32043"
                        z3="2.12669"/>
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                        id="a25"
                        x3="-3.01236"
                        y3="-0.25904"
                        z3="2.89336"/>
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                        id="a26"
                        x3="-2.19039"
                        y3="1.40211"
                        z3="2.96329"/>
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                        id="a27"
                        x3="0.80814"
                        y3="0.06581"
                        z3="3.3821"/>
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                        id="a28"
                        x3="0.31928"
                        y3="1.53678"
                        z3="2.48942"/>
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                        id="a29"
                        x3="1.09382"
                        y3="0.26102"
                        z3="0.42264"/>
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                        id="a30"
                        x3="-0.79722"
                        y3="-1.78859"
                        z3="-0.38667"/>
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                        id="a31"
                        x3="-4.56574"
                        y3="0.16417"
                        z3="0.50818"/>
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                        id="a32"
                        x3="3.10941"
                        y3="0.22206"
                        z3="2.60571"/>
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                        id="a33"
                        x3="2.83885"
                        y3="1.67662"
                        z3="1.61639"/>
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                        id="a34"
                        x3="-1.99536"
                        y3="-3.4398"
                        z3="-1.84754"/>
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                        id="a35"
                        x3="-5.77136"
                        y3="-1.48114"
                        z3="-0.95246"/>
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                        id="a36"
                        x3="-0.14437"
                        y3="3.11818"
                        z3="-1.42961"/>
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                        id="a37"
                        x3="-1.86278"
                        y3="3.61427"
                        z3="-1.39593"/>
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                        id="a38"
                        x3="-4.48743"
                        y3="-3.28866"
                        z3="-2.13618"/>
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                        id="a39"
                        x3="-2.30835"
                        y3="2.20507"
                        z3="-3.4744"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.58965"
                        y3="1.71186"
                        z3="-3.50923"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.03439"
                        y3="3.42251"
                        z3="-3.80218"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.91699"
                        y3="-1.94158"
                        z3="0.48237"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.86439"
                        y3="1.92664"
                        z3="0.39378"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.59438"
                        y3="-2.82604"
                        z3="-1.18103"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.5383"
                        y3="1.06109"
                        z3="-1.25676"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.41021"
                        y3="-1.32039"
                        z3="-2.05097"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <formula concise="C 20 H 23 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.2194999999998</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/C20H23NO2/c1-2-23-19(22)20(17-11-7-4-8-12-17)13-18(20)15-21-14-16-9-5-3-6-10-16/h3-12,18,21H,2,13-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,23,16,21,22,13,14,19,20,10,11,6,12,7,17,8,5,9,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCCC3C3C3C3CC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s3;s10;s11;s1;s13s14;s12;s15;s17;s17;s19;s20;s21s22;s5;s6;s6;s7;s7;s3;s10;s11;s12;s12;s13;s14;s15;s15;s16;s18;s18;s18;s19;s20;s21;s22;s23;/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-15075.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=000055340-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">000055340</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 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="46">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000162 0.000043 0.081837 0.019858</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">-6.596425e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1826.7677707723</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">644</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.518903"
                                 y3="1.5579"
                                 z3="-1.005517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.215646"
                                 y3="2.679508"
                                 z3="1.011503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.43042"
                                 y3="0.035654"
                                 z3="1.370233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.884688"
                                 y3="0.313168"
                                 z3="1.018571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.895759"
                                 y3="-0.224876"
                                 z3="2.117313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.218047"
                                 y3="0.398263"
                                 z3="2.528231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.442752"
                                 y3="0.432771"
                                 z3="2.401652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.600023"
                                 y3="-0.700422"
                                 z3="0.156914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.518478"
                                 y3="1.628548"
                                 z3="0.386854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.884862"
                                 y3="-1.724235"
                                 z3="-0.511861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.005578"
                                 y3="-0.623738"
                                 z3="-0.010127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.795719"
                                 y3="0.559435"
                                 z3="1.595137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.560165"
                                 y3="-2.653079"
                                 z3="-1.334464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.684162"
                                 y3="-1.550448"
                                 z3="-0.831967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.167194"
                                 y3="2.821569"
                                 z3="-1.72601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.962399"
                                 y3="-2.568041"
                                 z3="-1.498874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.785779"
                                 y3="0.041141"
                                 z3="0.557494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.28272"
                                 y3="2.518703"
                                 z3="-3.216126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.717557"
                                 y3="-1.299748"
                                 z3="0.099302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.807867"
                                 y3="0.884353"
                                 z3="0.054757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.657325"
                                 y3="-1.787482"
                                 z3="-0.835648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.752837"
                                 y3="0.397175"
                                 z3="-0.877661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.680584"
                                 y3="-0.941732"
                                 z3="-1.326067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.852991"
                                 y3="-1.32043"
                                 z3="2.126691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.012362"
                                 y3="-0.259043"
                                 z3="2.893355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.190394"
                                 y3="1.402106"
                                 z3="2.963289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.808135"
                                 y3="0.065806"
                                 z3="3.382102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.319281"
                                 y3="1.536782"
                                 z3="2.489415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.093821"
                                 y3="0.261021"
                                 z3="0.422638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.797218"
                                 y3="-1.788588"
                                 z3="-0.38667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.565737"
                                 y3="0.164165"
                                 z3="0.508176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.109414"
                                 y3="0.222057"
                                 z3="2.605706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.83885"
                                 y3="1.676618"
                                 z3="1.61639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.995359"
                                 y3="-3.439801"
                                 z3="-1.847536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.771357"
                                 y3="-1.481137"
                                 z3="-0.952458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.144372"
                                 y3="3.118181"
                                 z3="-1.429614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.862781"
                                 y3="3.614273"
                                 z3="-1.395931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.487426"
                                 y3="-3.288655"
                                 z3="-2.136176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.308352"
                                 y3="2.205068"
                                 z3="-3.4744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.58965"
                                 y3="1.711863"
                                 z3="-3.509229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.034386"
                                 y3="3.422511"
                                 z3="-3.802178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.916987"
                                 y3="-1.941575"
                                 z3="0.482374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.864386"
                                 y3="1.926635"
                                 z3="0.393775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.594383"
                                 y3="-2.826043"
                                 z3="-1.181029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.538301"
                                 y3="1.061092"
                                 z3="-1.256758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.410208"
                                 y3="-1.320393"
                                 z3="-2.050973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2194999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO2/c1-2-23-19(22)20(17-11-7-4-8-12-17)13-18(20)15-21-14-16-9-5-3-6-10-16/h3-12,18,21H,2,13-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,23,16,21,22,13,14,19,20,10,11,6,12,7,17,8,5,9,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCCC3C3C3C3CC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s3;s10;s11;s1;s13s14;s12;s15;s17;s17;s19;s20;s21s22;s5;s6;s6;s7;s7;s3;s10;s11;s12;s12;s13;s14;s15;s15;s16;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 2.327733 0.000000 4.081657 3.757701 0.000000 2.404181 2.459112 3.345239 0.000000 3.649475 3.124194 2.457054 1.573120 0.000000 3.784301 2.917079 3.844965 1.548368 1.518421 0.000000 4.089353 3.119395 1.482233 2.710018 1.518209 2.664032 0.000000 2.760450 3.751100 4.272987 1.510471 2.640800 2.641242 3.947335 0.000000 1.394162 1.259528 3.492899 1.504460 2.611024 2.566806 3.055441 2.578122 0.000000 3.339166 4.707594 4.198879 2.548182 3.184173 3.722656 4.308018 1.416654 3.490427 0.000000 3.454547 4.442846 5.647147 2.536570 3.788940 3.268488 5.169190 1.417522 3.378765 2.441366 0.000000 5.135786 4.574537 1.479517 4.722212 3.809832 5.102400 2.490575 5.724487 4.606001 5.618045 7.087624 0.000000 4.350262 5.978944 5.519913 3.845993 4.536649 4.934384 5.700749 2.457370 4.730790 1.412608 2.821580 6.898427 0.000000 4.439686 5.772479 6.689807 3.838569 4.980702 4.601101 6.377672 2.458468 4.648989 2.822897 1.412334 8.141932 2.445335 0.000000 1.496552 2.741625 4.908731 3.786766 4.911785 5.007521 5.033475 4.242973 2.451712 4.759573 4.782344 5.643753 5.662636 5.681805 0.000000 4.820525 6.432994 6.640294 4.353823 5.288810 5.297103 6.604872 2.843537 5.209614 2.449972 2.449193 8.063881 1.414398 1.414639 6.075579 0.000000 5.734389 5.672861 2.491644 5.695681 4.941720 6.329081 3.837984 6.441184 5.539325 6.034587 7.840249 1.524976 7.149079 8.729471 6.121855 8.430347 0.000000 2.421924 4.231218 5.878890 4.812422 6.010203 6.194251 6.236008 4.845147 3.718793 5.067361 5.250459 6.604593 5.649765 5.814810 1.524965 6.000383 6.787356 0.000000 6.066901 6.403365 2.937611 5.901839 5.148825 6.634330 4.361970 6.346206 6.006136 5.651620 7.753437 2.558099 6.580044 8.456890 6.646639 7.946349 1.418653 7.111638 0.000000 6.450261 6.357724 3.722622 6.785682 6.165702 7.464437 4.976552 7.576198 6.378617 7.205443 8.941776 2.554815 8.290432 9.839367 6.528805 9.552505 1.417186 7.103874 2.441528 0.000000 7.026110 7.606429 4.313079 7.116797 6.480622 7.960145 5.759536 7.405132 7.162703 6.550500 8.779617 3.857760 7.286305 9.344495 7.480716 8.680368 2.458516 7.713238 1.412508 2.820317 0.000000 7.364905 7.572169 4.885388 7.869850 7.318514 8.668050 6.241167 8.487952 7.482466 7.935278 9.849951 3.858187 8.866720 10.617263 7.381342 10.176651 2.460843 7.711573 2.824247 1.414112 2.444307 0.000000 7.627813 8.132380 5.127301 8.019067 7.457817 8.890420 6.574194 8.415813 7.833705 7.649262 9.780315 4.371428 8.416574 10.394356 7.823967 9.780688 2.846775 8.002158 2.452209 2.450081 1.415225 1.413846 0.000000 4.305688 4.168293 2.761369 2.227324 1.096429 2.231259 2.197332 2.704913 3.488033 2.861778 3.871715 4.138783 4.082890 4.846074 5.665526 4.936565 5.082759 6.593125 5.000064 6.418667 6.273529 7.457430 7.399497 0.000000 4.553340 3.924874 4.705854 2.261391 2.254643 1.093756 3.557835 2.802311 3.475232 3.874731 3.090257 6.007419 4.879584 4.282600 5.850927 5.052298 7.194517 6.930605 7.360816 8.397677 8.664046 9.564512 9.686945 2.525312 0.000000 4.028225 2.528114 4.185130 2.249704 2.244733 1.094414 2.861556 3.530462 2.672221 4.684445 4.029906 5.238631 5.920468 5.416680 5.005131 6.230005 6.584430 6.344748 7.099741 7.596268 8.455569 8.880186 9.265228 3.146545 1.854707 0.000000 5.185812 4.067784 2.106126 3.591485 2.141831 3.161867 1.108806 4.754417 4.102048 5.061564 5.929125 2.717978 6.401857 7.108866 6.130984 7.315673 4.104313 7.343364 4.594154 5.266792 6.003362 6.534942 6.850018 2.501409 3.865307 3.309423 0.000000 3.948913 2.417860 2.177288 2.918577 2.172147 2.781324 1.114355 4.355224 2.794019 4.949761 5.442422 2.808502 6.361462 6.752556 4.650816 7.147643 4.240975 6.006977 5.030589 5.147876 6.397296 6.493030 7.031679 3.109574 3.806311 2.557570 1.788753 0.000000 3.247745 3.395509 1.030546 3.037988 2.658279 3.926936 2.090427 3.826155 2.948816 3.699606 5.193646 2.088124 4.993095 6.183894 4.035503 6.104192 2.704288 4.897518 3.069941 3.783916 4.298629 4.838982 5.054006 3.032303 4.820337 4.306164 2.979623 2.549323 0.000000 3.478905 4.700410 3.372972 2.752212 2.953783 3.911230 3.774480 2.174786 3.577062 1.096715 3.433982 4.727575 2.180284 3.919609 4.815004 3.444258 5.024263 5.176320 4.567092 6.225468 5.472990 6.922561 6.600117 2.557199 4.243222 4.831531 4.496618 4.536135 2.903774 0.000000 3.676542 4.219407 6.059171 2.733263 4.026092 3.105974 5.361190 2.175989 3.383035 3.434184 1.096908 7.451762 3.918482 2.179428 4.858341 3.443431 8.352568 5.494768 8.421590 9.412158 9.522587 10.413828 10.467786 4.313710 2.877700 3.633501 6.094885 5.447273 5.661033 4.337710 0.000000 6.020525 5.223667 2.092883 5.241026 4.059518 5.330937 2.682746 6.280543 5.321551 6.200812 7.627651 1.110621 7.479002 8.700529 6.618958 8.639604 2.164572 7.645858 2.994627 3.135398 4.275183 4.376322 4.839851 4.278946 6.147385 5.441355 2.433740 3.086562 2.971518 5.315899 7.956816 0.000000 5.087092 4.220262 2.176472 4.952595 4.220653 5.295078 2.811597 6.112424 4.527734 6.197476 7.401580 1.118217 7.523508 8.544245 5.341436 8.601104 2.166269 6.407001 3.454336 2.635035 4.617286 4.043338 4.856878 4.782509 6.293974 5.213712 3.136281 2.670198 2.544422 5.407485 7.638296 1.779803 0.000000 5.090483 6.799118 5.845407 4.723515 5.221579 5.824746 6.244742 3.447845 5.559503 2.177017 3.917558 7.127434 1.095984 3.439578 6.317071 2.179628 7.163985 6.155052 6.403703 8.282567 6.929089 8.700436 8.089028 4.646635 5.798928 6.828334 6.891877 6.995218 5.328490 2.509218 5.014458 7.700602 7.845132 0.000000 5.227038 6.474767 7.717586 4.712821 5.896876 5.317269 7.316300 3.449287 5.436072 3.918937 2.177406 9.167822 3.439641 1.096045 6.349014 2.179968 9.794699 6.424233 9.548748 10.887149 10.433834 11.676502 11.470723 5.804938 4.888338 6.038995 8.029393 7.619068 7.215031 5.015646 2.508783 9.717484 9.523973 4.346917 0.000000 2.122185 2.701687 4.452088 4.109794 4.931663 5.230929 4.715373 4.809264 2.721531 5.226908 5.561098 4.933603 6.257200 6.539340 1.105438 6.849471 5.372417 2.201553 6.063842 5.631875 6.890183 6.518098 7.100967 5.731554 6.190240 5.140887 5.777272 4.251422 3.623165 5.058688 5.659480 5.937884 4.500651 6.827001 7.283156 0.000000 2.121166 2.662388 5.594940 4.089938 5.293116 5.086058 5.464346 4.644507 2.690719 5.411260 4.946996 6.322985 6.306332 5.912071 1.105067 6.529931 6.963431 2.202238 7.584425 7.352177 8.485556 8.283475 8.812742 6.146530 5.892545 4.899369 6.523420 4.916633 4.826281 5.598655 4.778581 7.227929 5.910492 7.069758 6.437145 1.788902 0.000000 5.794792 7.498760 7.639819 5.449753 6.354446 6.363972 7.664695 3.939480 6.273693 3.443711 3.442970 9.042936 2.181979 2.181978 6.966133 1.095943 9.316079 6.720256 8.733548 10.421931 9.357957 10.955920 10.466745 5.937597 6.053969 7.299598 8.351453 8.233187 7.092112 4.350702 4.349793 9.618863 9.613012 2.513276 2.513322 7.772316 7.422071 0.000000 2.671599 4.641382 6.492707 4.893421 6.258378 6.269312 6.725890 4.659762 3.983159 4.939170 4.783713 7.379692 5.314539 5.170186 2.176966 5.424126 7.620839 1.103174 7.833688 8.052317 8.451279 8.659925 8.851033 6.776388 6.864093 6.488644 7.829467 6.551195 5.526392 5.269430 5.012184 8.381659 7.258725 5.882958 5.651611 3.114119 2.550378 6.059719 0.000000 2.675031 4.665322 5.540714 4.912682 5.958409 6.389691 6.135181 4.827144 4.006136 4.740101 5.419161 6.232445 5.259777 5.880088 2.178273 5.808144 6.202735 1.103289 6.375212 6.520733 6.850124 6.991473 7.150077 6.405290 7.123699 6.674715 7.221755 6.069641 4.516480 4.695382 5.860391 7.300344 6.166670 5.592574 6.601698 2.549667 3.115454 6.487150 1.788407 0.000000 3.396004 4.874057 6.655817 5.799194 6.954353 7.114858 7.043294 5.926568 4.582645 6.167535 6.291245 7.210958 6.732786 6.846411 2.165466 7.054444 7.326281 1.105439 7.752563 7.446483 8.266795 7.985728 8.382635 7.594727 7.892806 7.154714 8.141022 6.706156 5.689759 6.235182 6.454952 8.274960 6.885563 7.199682 7.389558 2.552215 2.552065 7.729088 1.792371 1.791627 0.000000 5.842710 6.221980 2.628233 5.331740 4.489667 6.002412 3.929756 5.664255 5.694581 4.908512 7.064075 2.740073 5.814321 7.723855 6.651694 7.186359 2.166011 7.156153 1.095262 3.426974 2.188539 3.919374 3.450741 4.159607 6.618227 6.589422 4.109168 4.782809 2.859883 3.817586 7.773414 3.037576 3.792548 5.639531 8.818053 6.215203 7.565822 7.968485 7.755957 6.448023 7.921121 0.000000 6.545255 6.157532 4.039975 6.967327 6.385832 7.553322 5.080753 7.916750 6.389824 7.726667 9.238171 2.755338 8.892949 10.235591 6.455568 10.084462 2.178367 7.153240 3.436783 1.097488 3.917783 2.178335 3.442610 6.799620 8.547997 7.526450 5.370843 5.020127 4.122167 6.816578 9.594092 3.298204 2.379095 8.993231 11.249190 5.461885 7.162817 11.002558 8.154046 6.710147 7.391832 4.331658 0.000000 7.524761 8.299080 4.970806 7.528031 6.912799 8.400236 6.378990 7.620225 7.724552 6.606238 8.954356 4.733260 7.158283 9.372320 8.086303 8.566569 3.449210 8.200504 2.176614 3.916603 1.096293 3.438485 2.179793 6.548417 9.002925 9.004766 6.597017 7.126212 4.935144 5.547673 9.782768 5.082854 5.584031 6.651739 10.455122 7.606010 9.122435 9.143608 8.844172 7.272366 8.808966 2.522469 5.014066 0.000000 8.076415 8.239416 5.834643 8.756898 8.264582 9.562380 7.136839 9.413308 8.242278 8.902954 10.750169 4.732006 9.827675 11.530146 7.917962 11.112782 3.450824 8.193419 3.920339 2.178465 3.439444 1.096109 2.179859 8.470571 10.496731 9.701299 7.439383 7.275734 5.753507 7.917548 11.279146 5.232578 4.724382 9.665941 12.573114 6.994256 8.781588 11.885299 9.191838 7.503653 8.330729 5.015427 2.505078 4.346766 0.000000 8.499903 9.139563 6.192076 8.994216 8.482448 9.918149 7.649182 9.297494 8.803597 8.446309 10.636681 5.467394 9.097089 11.163510 8.641671 10.461951 3.942779 8.676254 3.445936 3.444198 2.183526 2.181476 1.096004 8.378958 10.693815 10.321104 7.926101 8.116524 6.073186 7.411889 11.367697 5.912618 5.931798 8.671034 12.232052 7.940374 9.655172 11.074283 9.511483 7.766537 8.999102 4.359622 4.348511 2.514161 2.513694 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H23NO2</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="-1.567909"
                                 y3="-1.210737"
                                 z3="1.313549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.179057"
                                 y3="-2.808398"
                                 z3="-0.334059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.407693"
                                 y3="-0.265646"
                                 z3="-1.315619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.907875"
                                 y3="-0.54818"
                                 z3="-0.972393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.902279"
                                 y3="-0.283274"
                                 z3="-2.152777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.196037"
                                 y3="-1.033951"
                                 z3="-2.414069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.460119"
                                 y3="-0.949005"
                                 z3="-2.227835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.673006"
                                 y3="0.63129"
                                 z3="-0.42017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.526223"
                                 y3="-1.641337"
                                 z3="-0.011794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.003477"
                                 y3="1.816274"
                                 z3="-0.027166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.080311"
                                 y3="0.555713"
                                 z3="-0.268028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.791754"
                                 y3="-0.785868"
                                 z3="-1.367704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.725332"
                                 y3="2.905081"
                                 z3="0.510314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.805369"
                                 y3="1.642158"
                                 z3="0.269204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.204584"
                                 y3="-2.23135"
                                 z3="2.346028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.129031"
                                 y3="2.820865"
                                 z3="0.662166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.738446"
                                 y3="0.016123"
                                 z3="-0.48106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.369991"
                                 y3="-1.554908"
                                 z3="3.70271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.623027"
                                 y3="1.427155"
                                 z3="-0.390267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.767089"
                                 y3="-0.633943"
                                 z3="0.245385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.523154"
                                 y3="2.171312"
                                 z3="0.404202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.6725"
                                 y3="0.109185"
                                 z3="1.037663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.553381"
                                 y3="1.515628"
                                 z3="1.119446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.887269"
                                 y3="0.77286"
                                 z3="-2.446906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.996222"
                                 y3="-0.520161"
                                 z3="-2.954463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.130426"
                                 y3="-2.115015"
                                 z3="-2.571351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.843643"
                                 y3="-0.838387"
                                 z3="-3.262303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.367434"
                                 y3="-2.041173"
                                 z3="-2.026921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.050245"
                                 y3="-0.247253"
                                 z3="-0.349224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.914722"
                                 y3="1.880653"
                                 z3="-0.142279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.605243"
                                 y3="-0.357482"
                                 z3="-0.57418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.125237"
                                 y3="-0.713298"
                                 z3="-2.424586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.864002"
                                 y3="-1.868093"
                                 z3="-1.095713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.195579"
                                 y3="3.815924"
                                 z3="0.811822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.893416"
                                 y3="1.571785"
                                 z3="0.381084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.166529"
                                 y3="-2.561943"
                                 z3="2.158562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.870056"
                                 y3="-3.104524"
                                 z3="2.219984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.690149"
                                 y3="3.665314"
                                 z3="1.078272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.410209"
                                 y3="-1.217901"
                                 z3="3.848883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.706348"
                                 y3="-0.677798"
                                 z3="3.789327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.115351"
                                 y3="-2.266566"
                                 z3="4.509368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.817496"
                                 y3="1.921136"
                                 z3="-0.944072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.859806"
                                 y3="-1.726175"
                                 z3="0.191423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.423934"
                                 y3="3.261404"
                                 z3="0.465144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.463613"
                                 y3="-0.407632"
                                 z3="1.593086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.252257"
                                 y3="2.093119"
                                 z3="1.735321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2194999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO2/c1-2-23-19(22)20(17-11-7-4-8-12-17)13-18(20)15-21-14-16-9-5-3-6-10-16/h3-12,18,21H,2,13-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,23,16,21,22,13,14,19,20,10,11,6,12,7,17,8,5,9,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCCC3C3C3C3CC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s3;s10;s11;s1;s13s14;s12;s15;s17;s17;s19;s20;s21s22;s5;s6;s6;s7;s7;s3;s10;s11;s12;s12;s13;s14;s15;s15;s16;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3473233 0.1331939 0.1287891</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= 17020 NPrTT= 86457 LenC2= 14642 LenP2D= 45095.</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= 276 RedAO= T EigKep= 9.78D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</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= 269 269 269 269 269 MxSgAt= 46 MxSgA2= 46.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-979.395594914059</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.422855813299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027260899240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.631246286305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208390473006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.870011147609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.761235138697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.723200944042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.853189796434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.788358684422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065157740380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.790856812351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002498127929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.790980233827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123421477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.791007614047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027380220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.791092526674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084912627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.791090990208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001536466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.791093209755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002219547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.791093160143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000049612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.791093276522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.791093279089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.791093279210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.791093279216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-979.791093279</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.747602501385e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.933957149582e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.152638035392e+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=741510973.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      251494 IEndB=      251494 NGot=  4160749568 MDV=  3429865424</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3429865424 LenY=  3429788807</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=  38226 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4160748828 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=741273027.</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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 3.96D+02 7.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.22D+02 3.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 3.67D-01 4.85D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.39D-04 6.79D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 2.34D-08 9.25D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.84D-12 9.95D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 7.34D-16 1.53D-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 643 with 141 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 219.45 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">246.678 -8.887 224.233 18.468 21.450 187.436</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">401.415 -10.881 446.930 38.579 58.261 315.044</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">PT3676.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-25T10:09:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-18.80219 -18.75556 -13.98014 -10.02619 -9.95512 -9.93609 -9.92207 -9.92119 -9.91968 -9.91645 -9.90943 -9.90842 -9.90534 -9.90503 -9.90462 -9.90328 -9.90262 -9.90209 -9.90155 -9.90123 -9.90068 -9.89571 -9.89342 -1.00372 -0.92495 -0.82808 -0.80413 -0.77018 -0.76650 -0.70573 -0.69080 -0.67809 -0.67235 -0.66803 -0.63474 -0.61224 -0.58143 -0.55972 -0.54777 -0.53956 -0.53615 -0.52441 -0.51637 -0.49417 -0.47790 -0.46000 -0.44019 -0.43705 -0.42986 -0.42135 -0.41295 -0.40396 -0.39858 -0.39622 -0.39186 -0.38457 -0.37621 -0.37107 -0.36812 -0.36339 -0.36108 -0.35009 -0.34845 -0.34264 -0.33862 -0.32452 -0.32032 -0.31629 -0.30982 -0.30845 -0.30164 -0.29526 -0.29324 -0.29282 -0.27327 -0.25416 -0.25155 -0.23332 -0.22395 -0.22099 -0.21594 -0.21129 -0.16954</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.04932 -0.03880 -0.03409 -0.03373 -0.03288 0.04403 0.06270 0.08041 0.08684 0.09134 0.09648 0.10112 0.10408 0.10495 0.10933 0.11449 0.12113 0.12409 0.13058 0.13410 0.13536 0.13874 0.14363 0.14494 0.15352 0.15720 0.16115 0.16443 0.16712 0.17365 0.17852 0.18021 0.18219 0.18868 0.19005 0.19443 0.20380 0.21188 0.21452 0.22215 0.22943 0.23143 0.23628 0.24295 0.24743 0.25797 0.26464 0.26872 0.27216 0.27433 0.27631 0.28007 0.28443 0.28937 0.29487 0.30026 0.30238 0.30472 0.31488 0.32172 0.33278 0.34029 0.34085 0.34745 0.34870 0.35231 0.35789 0.36214 0.36398 0.36708 0.37112 0.37392 0.37662 0.38705 0.39071 0.39538 0.40291 0.40565 0.40987 0.41196 0.41547 0.41865 0.42733 0.42964 0.43182 0.44031 0.44581 0.45308 0.45784 0.46361 0.47530 0.48008 0.48685 0.49088 0.49382 0.50110 0.50334 0.52871 0.54169 0.56073 0.57012 0.58543 0.59487 0.60634 0.61399 0.61867 0.62714 0.63425 0.63680 0.65987 0.66540 0.67978 0.71379 0.71991 0.72839 0.75400 0.76157 0.77915 0.80295 0.80518 0.82962 0.84863 0.85838 0.88031 0.89697 0.90307 0.91311 0.91385 0.91881 0.92121 0.93521 0.94293 0.95191 0.96464 0.96919 0.99008 1.00126 1.00677 1.01641 1.03668 1.04825 1.05257 1.06655 1.07085 1.07385 1.08635 1.10721 1.11380 1.12942 1.13483 1.16190 1.16942 1.17874 1.19255 1.21860 1.22742 1.23062 1.25539 1.27179 1.29124 1.30150 1.32312 1.33426 1.37035 1.38809 1.48651 1.50936 1.61604 1.70105 1.80359 22.30651 22.33496 22.46027 22.49488 22.53349 22.55785 22.55948 22.56141 22.57928 22.59604 22.62027 22.62508 22.65298 22.65622 22.67808 22.68573 22.68862 22.70916 22.78027 22.78684 31.52189 41.52330 41.58313</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.259175 -0.260973 -0.305895 -0.017008 -0.188577 -0.596426 -0.435243 0.480424 0.207741 -0.420485 -0.424894 -0.483725 -0.233768 -0.226835 -0.227148 -0.242285 0.423762 -0.671312 -0.383819 -0.440550 -0.223713 -0.222328 -0.244043 0.279693 0.252217 0.270047 0.215831 0.227504 0.262765 0.248001 0.238829 0.223949 0.199189 0.225201 0.224514 0.224343 0.229200 0.227299 0.233481 0.231690 0.208980 0.267960 0.232354 0.223213 0.223797 0.226217</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O N 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="23">-0.259175 -0.260973 -0.043131 -0.017008 0.091117 -0.074162 0.008092 0.480424 0.207741 -0.172484 -0.186064 -0.060587 -0.008567 -0.002320 0.226395 -0.014987 0.423762 0.002839 -0.115859 -0.208196 -0.000500 0.001469 -0.017826</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">-2.16596270e-01 1.03649027e-01 4.66893962e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.46678180e+02 -8.88707426e+00 2.24233390e+02 1.84676304e+01 2.14502633e+01 1.87436458e+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">-12.1371 -3.8026 -0.0007 -0.0004 -0.0003 6.1713 13.4076 22.9101 25.2073</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="132">12.3386 22.8246 25.1917 30.2739 39.3532 55.0215 60.7478 74.2239 83.4526 110.7812 133.7260 143.2036 182.1190 200.9399 228.9750 241.0162 252.9102 253.4339 279.5405 318.1758 341.2796 368.1072 404.6769 405.3877 412.0541 433.5593 455.7908 471.8188 507.0682 541.0877 594.3399 615.5583 616.6315 633.2029 685.9816 698.4907 706.0107 709.7363 740.4306 748.4573 774.0147 797.6647 800.9518 814.1304 825.0033 855.7373 858.7580 865.9837 899.0317 912.6108 921.6574 946.5602 964.8744 978.4124 980.8422 989.6951 990.3716 993.1275 996.7478 1000.8568 1014.5104 1024.7202 1025.3636 1036.3009 1071.8692 1077.8451 1080.7260 1089.3338 1102.5650 1112.8091 1132.8103 1134.9034 1140.6000 1160.9081 1169.6453 1171.4494 1180.6794 1186.7292 1202.4310 1214.3950 1248.5355 1253.7710 1278.5964 1287.3082 1303.4991 1315.3663 1326.1700 1356.3726 1360.4068 1375.9817 1386.3910 1402.1264 1408.0581 1433.9715 1439.9522 1445.8490 1448.4098 1462.6298 1473.2448 1474.1515 1482.0570 1486.6485 1487.7518 1489.6009 1589.7506 1593.7784 1599.2824 1614.5552 1615.0453 2868.2314 2917.5152 2967.4082 2996.1151 2996.3605 3007.1654 3066.0846 3092.7371 3099.0561 3108.7384 3113.5730 3118.2828 3120.7158 3122.5366 3123.0894 3133.9258 3136.7354 3144.7359 3150.3458 3161.6099 3162.3107 3207.6316 3423.6491</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,15,23,16,21,22,13,14,19,20,10,11,6,12,7,17,8,5,9,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCCC3C3C3C3CC3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s3s5;s4;s1s2s4;s8;s8;s3;s10;s11;s1;s13s14;s12;s15;s17;s17;s19;s20;s21s22;s5;s6;s6;s7;s7;s3;s10;s11;s12;s12;s13;s14;s15;s15;s16;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
