<?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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000056480</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.2613"
                        y3="-0.0043"
                        z3="-0.1035"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.5555"
                        y3="-1.3278"
                        z3="-1.8006"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.9316"
                        y3="0.3324"
                        z3="-0.0626"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.5466"
                        y3="0.5223"
                        z3="0.3673"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.8413"
                        y3="1.0919"
                        z3="0.7943"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.2813"
                        y3="-1.0875"
                        z3="-0.0476"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5929"
                        y3="-0.2304"
                        z3="-0.5468"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.4996"
                        y3="2.5676"
                        z3="0.7959"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.6928"
                        y3="-1.3165"
                        z3="-0.5472"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.0581"
                        y3="-0.3017"
                        z3="-0.2597"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6066"
                        y3="-1.1121"
                        z3="0.7143"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.7205"
                        y3="-0.6146"
                        z3="-0.8231"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.7169"
                        y3="0.8129"
                        z3="-0.7417"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.9746"
                        y3="1.1292"
                        z3="-0.2283"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.8643"
                        y3="-0.7958"
                        z3="1.2277"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.5483"
                        y3="0.3249"
                        z3="0.7566"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.8961"
                        y3="-2.3181"
                        z3="1.2367"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.7065"
                        y3="2.3273"
                        z3="-0.7316"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.3931"
                        y3="0.2059"
                        z3="1.4078"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.2436"
                        y3="1.5739"
                        z3="0.3167"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.8672"
                        y3="1.0261"
                        z3="0.4174"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.8435"
                        y3="0.7140"
                        z3="1.8246"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.6581"
                        y3="-1.6570"
                        z3="-0.7418"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.1609"
                        y3="-1.5309"
                        z3="0.9487"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.6976"
                        y3="0.1154"
                        z3="-1.5825"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.7449"
                        y3="-1.3119"
                        z3="-0.5055"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.6137"
                        y3="2.7933"
                        z3="1.3977"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.3505"
                        y3="2.9535"
                        z3="-0.2184"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.3262"
                        y3="3.1346"
                        z3="1.2396"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.4499"
                        y3="-1.0227"
                        z3="0.1864"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.8836"
                        y3="-0.7856"
                        z3="-1.4863"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.8469"
                        y3="-2.3844"
                        z3="-0.7406"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.2659"
                        y3="1.4352"
                        z3="-1.5102"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.3262"
                        y3="-1.4115"
                        z3="1.9949"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.5284"
                        y3="0.5599"
                        z3="1.1632"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.9496"
                        y3="-2.0315"
                        z3="1.7069"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.6975"
                        y3="-3.0273"
                        z3="0.4264"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.4889"
                        y3="-2.8455"
                        z3="1.9921"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.0103"
                        y3="3.1173"
                        z3="-1.0329"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.3541"
                        y3="2.7501"
                        z3="0.0440"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.3235"
                        y3="2.0556"
                        z3="-1.5938"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <formula concise="C 15 H 23 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.16599999999988</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/C15H23NO2/c1-5-16(6-2)9-10-18-15(17)14-11-12(3)7-8-13(14)4/h7-8,11H,5-6,9-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,17,5,6,16,15,4,7,13,14,11,10,12,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;;s10;s1s2s10;s10;s13;s11;s14s15;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/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-22596.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=000056480.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000056480</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 14 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="41">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 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="41">0 0 2 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="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">7 12 12 4 5 6 7 19 20 8 21 22 9 23 24 25 26 27 28 29 30 31 32 11 12 13 15 17 14 33 16 18 16 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4215 1.3617 1.2212 1.4626 1.4624 1.4624 1.5204 1.0983 1.0956 1.5147 1.0949 1.0974 1.5147 1.093 1.0971 1.0969 1.0929 1.0945 1.0954 1.0962 1.0944 1.0955 1.0962 1.3807 1.4848 1.3815 1.3948 1.494 1.3948 1.0869 1.395 1.4915 1.3949 1.0868 1.0868 1.095 1.095 1.0955 1.0953 1.0953 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">7 4 4 5 3 3 3 7 7 19 3 3 3 8 8 21 3 3 3 9 9 23 1 1 1 4 4 25 5 5 5 27 27 28 6 6 6 30 30 31 11 11 12 10 10 15 1 1 2 10 10 14 13 13 16 11 11 16 14 14 15 11 11 11 36 36 37 14 14 14 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">12 5 6 6 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 4 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 13 13 15 17 17 2 10 10 14 33 33 16 18 18 16 34 34 15 35 35 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">116.0598 110.4505 110.4565 110.4562 110.6707 111.9257 111.8983 109.8332 105.8993 106.357 111.4847 110.483 111.871 105.6805 109.5687 107.4936 111.4837 111.2873 112.0532 104.0674 109.9182 107.6748 108.7443 109.4942 106.0148 110.5929 112.3296 109.5338 112.5859 111.8964 109.5262 109.0447 106.3278 107.1702 112.5183 111.8246 109.6627 108.9069 106.4127 107.2409 120.1248 122.0206 117.8546 118.9981 122.1095 118.8924 125.9671 110.7672 123.2656 118.9813 120.7139 120.3047 119.9972 120.0301 119.9728 120.0028 120.9725 119.0247 120.0 120.6867 119.3132 110.4827 110.5067 111.8618 109.2992 107.3153 107.2535 111.1201 111.1784 110.0635 106.9898 108.7044 108.6837</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">12 12 12 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 12 12 13 13 11 11 13 13 11 11 12 12 10 10 17 17 10 10 10 15 15 15 10 10 33 33 13 13 18 18 13 13 13 16 16 16 11 11 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">7 7 7 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 18 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">4 25 26 2 10 7 19 20 7 19 20 8 21 22 8 21 22 9 23 24 9 23 24 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 17 15 17 1 2 1 2 14 33 14 33 16 34 16 34 36 37 38 36 37 38 16 18 16 18 15 35 15 35 39 40 41 39 40 41 14 35 14 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-179.995 -59.0549 59.0199 -0.0074 -179.9368 -178.2314 58.8964 -60.3774 59.2751 -63.5971 177.1291 57.505 174.7042 -65.5785 179.9987 -62.8021 56.9152 -177.5066 -61.8046 58.8199 60.0032 175.7052 -63.6703 179.2581 58.9958 -63.7198 -56.6627 -176.925 60.3595 57.7952 -62.4671 174.8174 -75.5155 47.7197 166.4125 164.4124 -72.3524 46.3404 48.8722 172.1074 -69.1999 -74.5759 48.3728 167.1979 165.3687 -71.6826 47.1425 50.2994 173.2481 -67.9268 -179.9621 0.0422 0.0129 -179.9828 89.9113 -90.0203 -90.0647 90.0037 -0.0129 179.8922 179.9627 -0.1322 0.0018 -179.9903 179.9977 0.0056 -61.3791 59.711 179.135 118.6252 -120.2847 -0.8607 -0.0018 -179.9878 -179.9073 0.1067 0.0161 179.8884 -179.998 -0.1257 31.1462 150.1972 -89.3223 -148.8398 -29.7888 90.6917 -0.0161 -179.8901 179.9761 0.1021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">214</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 11935 NPrTT= 59787 LenC2= 10199 LenP2D= 32030.</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= 226 RedAO= T EigKep= 5.89D-04 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 36 out of a maximum of 214</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="117">0.00008 0.00118 0.00194 0.00267 0.00316 0.00397 0.00492 0.00634 0.00764 0.00906 0.01649 0.01760 0.01980 0.02155 0.02161 0.02211 0.02259 0.02304 0.02357 0.02390 0.02540 0.04487 0.04603 0.04740 0.05384 0.05604 0.05614 0.05633 0.05636 0.05723 0.05760 0.05774 0.05795 0.05987 0.07117 0.07218 0.07244 0.07440 0.09094 0.09558 0.09632 0.11108 0.12738 0.12994 0.13132 0.13618 0.15517 0.15858 0.15911 0.15947 0.15988 0.16000 0.16003 0.16016 0.16049 0.16056 0.16075 0.16154 0.16244 0.16372 0.16437 0.19493 0.19893 0.21146 0.22306 0.22420 0.23223 0.23995 0.24188 0.24643 0.25101 0.25272 0.26021 0.26806 0.29477 0.30617 0.31237 0.31427 0.32956 0.33174 0.33655 0.33893 0.33986 0.34036 0.34116 0.34135 0.34170 0.34173 0.34188 0.34200 0.34234 0.34262 0.34310 0.34322 0.34408 0.34478 0.34512 0.34534 0.34749 0.35001 0.35103 0.35196 0.35440 0.36190 0.36361 0.38401 0.39125 0.41204 0.42505 0.43650 0.45120 0.46805 0.47493 0.50260 0.50610 0.55921 0.90268</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.24679884D-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">0.00069929 0.00000060</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000058 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="204">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="204">2.81548 2.65471 2.37812 2.80329 2.80938 2.81375 2.89817 2.10843 2.08643 2.91116 2.08849 2.11635 2.91110 2.09020 2.11593 2.08588 2.08761 2.08886 2.08588 2.09031 2.08834 2.08578 2.09027 2.70681 2.82099 2.69153 2.68245 2.86739 2.66451 2.06662 2.68266 2.86992 2.66200 2.07183 2.07384 2.08624 2.08628 2.08610 2.08481 2.09057 2.09093 2.02211 1.98265 1.96866 1.97706 1.91733 1.96456 1.91088 1.90987 1.89599 1.86343 1.97105 1.87786 1.94472 1.89315 1.91606 1.85629 1.97152 1.88150 1.94073 1.89434 1.91700 1.85404 1.85845 1.90839 1.90344 1.94068 1.96377 1.88836 1.95373 1.92156 1.92771 1.88361 1.87703 1.89853 1.95332 1.92144 1.92782 1.88300 1.87789 1.89872 2.10723 2.09715 2.07880 2.04405 2.16541 2.07372 2.11770 1.95649 2.20899 2.13086 2.06008 2.09225 2.05214 2.12036 2.11068 2.13290 2.06671 2.08358 2.10927 2.08701 2.08690 1.94960 1.94803 1.92261 1.83799 1.90145 1.90163 1.94505 1.94366 1.94252 1.88067 1.88011 1.86837 2.99626 -1.18859 0.87309 -0.01513 3.12681 -2.51013 1.64016 -0.42943 1.49286 -0.64003 -2.70962 1.29427 -2.90026 -0.87185 -2.71291 -0.62425 1.40416 -2.66142 -0.56855 1.45712 1.33876 -2.85155 -0.82588 -3.09726 1.10857 -1.01290 -0.93220 -3.00956 1.15215 1.09613 -0.98124 -3.10271 -1.07407 1.02110 3.11810 3.12928 -1.05874 1.03827 1.10769 -3.08033 -0.98332 -1.07164 1.02239 3.11964 3.12605 -1.06309 1.03415 1.10597 -3.08318 -0.98594 3.13994 -0.00243 0.00136 -3.14102 3.11265 -0.02857 -0.03192 3.11005 0.00040 3.14119 -3.13823 0.00256 -0.00199 3.13996 3.14034 -0.00089 -1.01303 1.03955 -3.12874 2.12777 -2.10284 0.01205 -0.00156 3.13810 3.14085 -0.00267 0.00095 -3.14048 -3.13873 0.00303 0.01991 2.12057 -2.07927 -3.12368 -1.02302 1.06033 0.00085 -3.14091 -3.14110 0.00033</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="204">0.00002 -0.00002 0.00001 0.00007 0.00004 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00004 -0.00007 -0.00004 0.00000 0.00005 0.00001 -0.00007 0.00003 0.00006 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00005 0.00003 0.00001 -0.00003 0.00007 -0.00009 0.00000 0.00000 -0.00001 0.00009 0.00001 -0.00006 0.00002 -0.00001 0.00003 0.00000 0.00003 0.00001 -0.00004 0.00000 -0.00004 0.00003 0.00004 0.00006 -0.00005 0.00002 0.00006 -0.00009 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00012 0.00012 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00003 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00005 -0.00011 -0.00004 -0.00004 0.00001 0.00013 -0.00030 -0.00022 -0.00024 -0.00003 0.00000 0.00058 0.00065 0.00064 0.00051 0.00058 0.00056 -0.00022 -0.00021 -0.00017 -0.00020 -0.00019 -0.00015 -0.00022 -0.00029 -0.00026 -0.00026 -0.00033 -0.00030 0.00040 0.00039 0.00041 0.00034 0.00033 0.00035 0.00040 0.00039 0.00041 0.00010 0.00007 0.00008 0.00009 0.00007 0.00008 0.00004 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00008 0.00008 0.00006 0.00003 0.00003 0.00001 -0.00006 0.00003 0.00008 0.00017 -0.00073 -0.00070 -0.00087 -0.00084 -0.00006 -0.00009 0.00008 0.00005 -0.00007 0.00002 -0.00016 -0.00006 0.00029 0.00029 0.00026 0.00038 0.00039 0.00035 0.00003 0.00022 0.00006 0.00024 -0.00002 -0.00008 -0.00020 -0.00026 0.00223 0.00214 0.00221 0.00242 0.00233 0.00240 0.00005 0.00010 -0.00005 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="204">0.00001 -0.00002 0.00002 0.00009 0.00013 0.00011 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00011 0.00002 -0.00015 -0.00011 -0.00001 0.00013 0.00001 -0.00017 0.00007 0.00015 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00007 0.00003 -0.00010 -0.00007 -0.00012 -0.00011 0.00001 -0.00005 0.00002 0.00009 0.00004 -0.00007 -0.00003 -0.00005 0.00006 0.00007 0.00003 -0.00014 -0.00001 -0.00004 0.00005 0.00009 0.00007 0.00002 0.00002 0.00000 0.00006 -0.00007 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00007 -0.00001 0.00005 -0.00002 0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00006 0.00006 0.00000 -0.00028 0.00028 0.00000 0.00003 -0.00003 0.00001 -0.00005 0.00004 0.00006 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00007 -0.00030 0.00005 0.00002 -0.00004 0.00021 0.00039 0.00049 0.00046 -0.00020 -0.00015 -0.00041 -0.00036 -0.00039 -0.00007 -0.00003 -0.00006 0.00011 0.00011 0.00011 -0.00020 -0.00019 -0.00020 0.00023 0.00019 0.00025 0.00055 0.00051 0.00057 0.00045 0.00038 0.00043 0.00040 0.00033 0.00038 0.00052 0.00044 0.00049 0.00014 0.00011 0.00013 0.00019 0.00016 0.00018 0.00008 0.00005 0.00007 0.00068 0.00060 0.00065 0.00075 0.00067 0.00071 0.00059 0.00051 0.00056 0.00000 0.00007 0.00004 0.00011 -0.00052 -0.00047 -0.00055 -0.00050 -0.00008 -0.00012 -0.00004 -0.00008 -0.00003 0.00007 -0.00010 0.00001 -0.00005 -0.00006 -0.00006 0.00002 0.00001 0.00001 0.00010 0.00048 0.00014 0.00052 -0.00009 -0.00019 -0.00047 -0.00057 0.00224 0.00211 0.00221 0.00264 0.00250 0.00260 0.00006 0.00016 -0.00005 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="204">2.81549 2.65469 2.37813 2.80338 2.80951 2.81386 2.89814 2.10841 2.08641 2.91112 2.08849 2.11632 2.91108 2.09020 2.11588 2.08588 2.08761 2.08886 2.08588 2.09031 2.08834 2.08577 2.09027 2.70692 2.82101 2.69137 2.68234 2.86738 2.66464 2.06664 2.68249 2.86999 2.66215 2.07183 2.07380 2.08625 2.08627 2.08610 2.08485 2.09056 2.09086 2.02214 1.98255 1.96859 1.97694 1.91722 1.96457 1.91084 1.90989 1.89608 1.86348 1.97098 1.87783 1.94467 1.89320 1.91612 1.85633 1.97138 1.88150 1.94068 1.89438 1.91709 1.85411 1.85847 1.90841 1.90345 1.94073 1.96369 1.88833 1.95371 1.92157 1.92773 1.88360 1.87704 1.89853 1.95325 1.92143 1.92787 1.88297 1.87792 1.89874 2.10723 2.09716 2.07879 2.04404 2.16541 2.07374 2.11770 1.95652 2.20897 2.13086 2.06003 2.09230 2.05214 2.12007 2.11097 2.13289 2.06674 2.08355 2.10928 2.08696 2.08694 1.94966 1.94800 1.92259 1.83796 1.90144 1.90166 1.94512 1.94336 1.94256 1.88068 1.88007 1.86859 2.99666 -1.18810 0.87355 -0.01533 3.12667 -2.51054 1.63980 -0.42982 1.49279 -0.64006 -2.70968 1.29438 -2.90014 -0.87174 -2.71311 -0.62444 1.40396 -2.66120 -0.56835 1.45736 1.33931 -2.85104 -0.82532 -3.09681 1.10894 -1.01248 -0.93180 -3.00923 1.15253 1.09664 -0.98079 -3.10222 -1.07392 1.02121 3.11823 3.12947 -1.05858 1.03844 1.10778 -3.08027 -0.98325 -1.07096 1.02300 3.12028 3.12680 -1.06243 1.03486 1.10656 -3.08267 -0.98538 3.13995 -0.00236 0.00140 -3.14091 3.11214 -0.02903 -0.03247 3.10955 0.00032 3.14108 -3.13827 0.00248 -0.00202 3.14003 3.14025 -0.00088 -1.01308 1.03949 -3.12881 2.12778 -2.10283 0.01206 -0.00146 3.13858 3.14099 -0.00215 0.00086 -3.14067 -3.13919 0.00246 0.02215 2.12267 -2.07706 -3.12104 -1.02052 1.06293 0.00091 -3.14075 -3.14115 0.00038</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000056 0.000012 0.004403 0.000699</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">-5.640285e-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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">7 12 12 4 5 6 7 19 20 8 21 22 9 23 24 25 26 27 28 29 30 31 32 11 12 13 15 17 14 33 16 18 16 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4899 1.4048 1.2584 1.4834 1.4867 1.489 1.5336 1.1157 1.1041 1.5405 1.1052 1.1199 1.5405 1.1061 1.1197 1.1038 1.1047 1.1054 1.1038 1.1061 1.1051 1.1037 1.1061 1.4324 1.4928 1.4243 1.4195 1.5174 1.41 1.0936 1.4196 1.5187 1.4087 1.0964 1.0974 1.104 1.104 1.1039 1.1032 1.1063 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">7 4 4 5 3 3 3 7 7 19 3 3 3 8 8 21 3 3 3 9 9 23 1 1 1 4 4 25 5 5 5 27 27 28 6 6 6 30 30 31 11 11 12 10 10 15 1 1 2 10 10 14 13 13 16 11 11 16 14 14 15 11 11 11 36 36 37 14 14 14 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">12 5 6 6 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 4 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 13 13 15 17 17 2 10 10 14 33 33 16 18 18 16 34 34 15 35 35 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">115.8581 113.5975 112.7959 113.2773 109.8547 112.5609 109.4856 109.4273 108.6323 106.7669 112.9328 107.5935 111.4241 108.4693 109.7819 106.3578 112.9599 107.8022 111.1956 108.5376 109.8363 106.2288 106.4812 109.3428 109.0592 111.1927 112.5155 108.1951 111.9402 110.0973 110.4496 107.923 107.5459 108.7777 111.917 110.0904 110.4561 107.8877 107.595 108.7888 120.7354 120.1579 119.1065 117.1155 124.0688 118.8156 121.3355 112.0988 126.5657 122.089 118.0341 119.8768 117.5791 121.4875 120.9333 122.206 118.4136 119.3804 120.8524 119.577 119.5706 111.704 111.6139 110.1574 105.3088 108.9453 108.9555 111.4432 111.3633 111.2979 107.7543 107.7224 107.05</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">12 12 12 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 12 12 13 13 11 11 13 13 11 11 12 12 10 10 17 17 10 10 10 15 15 15 10 10 33 33 13 13 18 18 13 13 13 16 16 16 11 11 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">7 7 7 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 18 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">4 25 26 2 10 7 19 20 7 19 20 8 21 22 8 21 22 9 23 24 9 23 24 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 17 15 17 1 2 1 2 14 33 14 33 16 34 16 34 36 37 38 36 37 38 16 18 16 18 15 35 15 35 39 40 41 39 40 41 14 35 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">171.6733 -68.1012 50.0243 -0.8669 179.1532 -143.8201 93.9742 -24.6046 85.5348 -36.6709 -155.2498 74.1562 -166.1725 -49.9533 -155.4382 -35.7668 80.4523 -152.4884 -32.5755 83.4868 76.7053 -163.3818 -47.3196 -177.4597 63.5162 -58.0352 -53.411 -172.4351 66.0135 62.8034 -56.2208 -177.7721 -61.5396 58.5044 178.6539 179.2946 -60.6613 59.4882 63.4662 -176.4897 -56.3402 -61.4006 58.5789 178.7419 179.1096 -60.9108 59.2522 63.3672 -176.6532 -56.4902 179.9056 -0.1395 0.0781 -179.967 178.3419 -1.6367 -1.8288 178.1926 0.0229 179.9769 -179.8073 0.1467 -0.1142 179.9063 179.9284 -0.0511 -58.0422 59.5621 -179.2638 121.912 -120.4837 0.6904 -0.0895 179.8001 179.9572 -0.1532 0.0543 -179.9361 -179.8359 0.1736 1.1405 121.4995 -119.1333 -178.9736 -58.6146 60.7526 0.0489 -179.9606 -179.9718</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.2613"
                                 y3="-0.0043"
                                 z3="-0.1035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.5555"
                                 y3="-1.3278"
                                 z3="-1.8006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.9316"
                                 y3="0.3324"
                                 z3="-0.0626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.5466"
                                 y3="0.5223"
                                 z3="0.3673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.8413"
                                 y3="1.0919"
                                 z3="0.7943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.2813"
                                 y3="-1.0875"
                                 z3="-0.0476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.5929"
                                 y3="-0.2304"
                                 z3="-0.5468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.4996"
                                 y3="2.5676"
                                 z3="0.7959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.6928"
                                 y3="-1.3165"
                                 z3="-0.5472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.0581"
                                 y3="-0.3017"
                                 z3="-0.2597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.6066"
                                 y3="-1.1121"
                                 z3="0.7143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.7205"
                                 y3="-0.6146"
                                 z3="-0.8231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.7169"
                                 y3="0.8129"
                                 z3="-0.7417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.9746"
                                 y3="1.1292"
                                 z3="-0.2283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.8643"
                                 y3="-0.7958"
                                 z3="1.2277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.5483"
                                 y3="0.3249"
                                 z3="0.7566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.8961"
                                 y3="-2.3181"
                                 z3="1.2367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.7065"
                                 y3="2.3273"
                                 z3="-0.7316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.3931"
                                 y3="0.2059"
                                 z3="1.4078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.2436"
                                 y3="1.5739"
                                 z3="0.3167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.8672"
                                 y3="1.0261"
                                 z3="0.4174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.8435"
                                 y3="0.7140"
                                 z3="1.8246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.6581"
                                 y3="-1.6570"
                                 z3="-0.7418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.1609"
                                 y3="-1.5309"
                                 z3="0.9487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.6976"
                                 y3="0.1154"
                                 z3="-1.5825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.7449"
                                 y3="-1.3119"
                                 z3="-0.5055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.6137"
                                 y3="2.7933"
                                 z3="1.3977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.3505"
                                 y3="2.9535"
                                 z3="-0.2184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.3262"
                                 y3="3.1346"
                                 z3="1.2396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.4499"
                                 y3="-1.0227"
                                 z3="0.1864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.8836"
                                 y3="-0.7856"
                                 z3="-1.4863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.8469"
                                 y3="-2.3844"
                                 z3="-0.7406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.2659"
                                 y3="1.4352"
                                 z3="-1.5102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.3262"
                                 y3="-1.4115"
                                 z3="1.9949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.5284"
                                 y3="0.5599"
                                 z3="1.1632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.9496"
                                 y3="-2.0315"
                                 z3="1.7069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.6975"
                                 y3="-3.0273"
                                 z3="0.4264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.4889"
                                 y3="-2.8455"
                                 z3="1.9921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.0103"
                                 y3="3.1173"
                                 z3="-1.0329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.3541"
                                 y3="2.7501"
                                 z3="0.0440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.3235"
                                 y3="2.0556"
                                 z3="-1.5938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.16599999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NO2/c1-5-16(6-2)9-10-18-15(17)14-11-12(3)7-8-13(14)4/h7-8,11H,5-6,9-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,17,5,6,16,15,4,7,13,14,11,10,12,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;;s10;s1s2s10;s10;s13;s11;s14s15;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8158868 0.1573368 0.1458091</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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>
                     </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="226">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="226">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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="226">1.13231 0.85931 0.94890 0.87328 1.00568 1.23431 1.21986 0.12643 0.41984 0.39912 1.13249 0.85918 0.97584 0.84690 1.31350 1.03289 1.04999 0.42346 0.31126 0.25821 1.15940 0.83084 0.83617 0.74468 0.90171 0.94468 1.17797 0.04375 0.07075 0.33606 1.17424 0.81414 0.73170 0.62168 0.81268 0.94783 0.91044 0.03212 0.16839 0.15294 1.17426 0.81422 0.73478 0.58891 0.89958 0.87173 0.89168 0.14794 0.04548 0.15261 1.17426 0.81421 0.73464 0.59161 0.90920 0.81382 0.94238 0.08546 0.06969 0.18652 1.17429 0.81414 0.74703 0.60869 0.71811 0.97018 0.94446 0.00393 0.17167 0.14778 1.17419 0.81431 0.72542 0.68377 0.92346 0.87610 0.93277 0.23439 0.13452 0.24658 1.17419 0.81432 0.72526 0.68140 0.88240 0.92619 0.92348 0.14315 0.24172 0.23055 1.17421 0.81374 0.75734 0.36935 0.88726 0.90465 0.87262 -0.02995 -0.03726 0.00769 1.17432 0.81385 0.75686 0.37660 0.90157 0.87106 0.84652 -0.04113 -0.01372 0.02054 1.17449 0.81370 0.80193 0.27540 0.89644 0.77711 0.82171 0.10849 0.15364 0.12475 1.17430 0.81390 0.75009 0.55445 0.90372 0.88535 0.86293 0.15596 0.21528 0.25275 1.17436 0.81400 0.75951 0.33934 0.89379 0.86816 0.84398 -0.14094 -0.03891 -0.00183 1.17436 0.81398 0.75425 0.51903 0.89765 0.88214 0.85347 0.10670 0.19142 0.23360 1.17436 0.81402 0.75296 0.53085 0.90904 0.87757 0.84827 0.21563 0.14378 0.15301 1.17413 0.81426 0.72340 0.72552 0.93025 0.89971 0.92974 0.23347 0.17843 0.22444 1.17415 0.81429 0.72557 0.71514 0.92614 0.89877 0.93164 0.22086 0.18050 0.23083 0.51840 0.29463 0.51961 0.23658 0.52244 0.24539 0.52079 0.29835 0.52435 0.25558 0.52022 0.29614 0.51471 0.24611 0.52271 0.24619 0.51785 0.25551 0.51155 0.25365 0.51436 0.26484 0.51791 0.25927 0.51138 0.25225 0.51437 0.26691 0.52009 0.22450 0.52142 0.23697 0.52078 0.23918 0.51221 0.25139 0.51180 0.23938 0.51511 0.25514 0.51431 0.26060 0.51421 0.26162 0.51207 0.24955</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7880 0.8378 2.3373</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6050</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.9588 -106.5094 -113.4817</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.0622 -0.1295 -6.8911</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.0245 -1.5261 -8.4984 4.0622 -0.1295 -6.8911</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">65.2043 -6.5420 0.2696 19.3107 11.5398 26.8396 20.9139 4.5490 3.0976 -19.1277</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8035.8280 -1362.1429 -634.9130 43.5838 27.5195 -19.2079 -0.1131 26.0907 -18.4789 -1581.5146 -1493.4251 -335.0292 -4.8697 18.2856 -12.2754</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.269624"
                                 y3="-0.045471"
                                 z3="0.021058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.294953"
                                 y3="-2.169136"
                                 z3="-0.732102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.973611"
                                 y3="0.494897"
                                 z3="0.12838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.529414"
                                 y3="0.774448"
                                 z3="0.320051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.781715"
                                 y3="1.70907"
                                 z3="-0.159554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.546556"
                                 y3="-0.349816"
                                 z3="1.212464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.694861"
                                 y3="-0.370876"
                                 z3="-0.266306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.576939"
                                 y3="2.240932"
                                 z3="-1.590773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.753258"
                                 y3="-1.187051"
                                 z3="0.747703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.061052"
                                 y3="-0.635167"
                                 z3="0.028374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.155375"
                                 y3="-1.538137"
                                 z3="-0.168645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.660746"
                                 y3="-1.056487"
                                 z3="-0.271785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.299315"
                                 y3="0.683105"
                                 z3="0.512113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.596295"
                                 y3="1.148015"
                                 z3="0.811769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.454793"
                                 y3="-1.056854"
                                 z3="0.139304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.677954"
                                 y3="0.249587"
                                 z3="0.616548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.003713"
                                 y3="-2.958836"
                                 z3="-0.679514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.835153"
                                 y3="2.558102"
                                 z3="1.322689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.259985"
                                 y3="0.918311"
                                 z3="1.393162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.262584"
                                 y3="1.709219"
                                 z3="-0.203416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.846185"
                                 y3="1.439083"
                                 z3="-0.035333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.574416"
                                 y3="2.523469"
                                 z3="0.580721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.75355"
                                 y3="-1.038385"
                                 z3="1.559509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.833266"
                                 y3="0.269914"
                                 z3="2.099856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.838644"
                                 y3="-0.451193"
                                 z3="-1.357753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.940207"
                                 y3="-1.348072"
                                 z3="0.186782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.528959"
                                 y3="2.54107"
                                 z3="-1.773848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.840473"
                                 y3="1.461358"
                                 z3="-2.326428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.213688"
                                 y3="3.127837"
                                 z3="-1.768273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.588301"
                                 y3="-0.550838"
                                 z3="0.402465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.459179"
                                 y3="-1.844008"
                                 z3="-0.089063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.131217"
                                 y3="-1.813927"
                                 z3="1.576968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.438591"
                                 y3="1.34363"
                                 z3="0.649387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.307856"
                                 y3="-1.730862"
                                 z3="-0.002174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.701203"
                                 y3="0.576963"
                                 z3="0.840451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.33781"
                                 y3="-3.556369"
                                 z3="-0.032738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.537516"
                                 y3="-2.98365"
                                 z3="-1.679959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.990076"
                                 y3="-3.451835"
                                 z3="-0.731208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.887975"
                                 y3="3.112856"
                                 z3="1.433289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.338334"
                                 y3="2.549936"
                                 z3="2.307878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.482621"
                                 y3="3.131366"
                                 z3="0.632449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.16599999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NO2/c1-5-16(6-2)9-10-18-15(17)14-11-12(3)7-8-13(14)4/h7-8,11H,5-6,9-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,17,5,6,16,15,4,7,13,14,11,10,12,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;;s10;s1s2s10;s10;s13;s11;s14s15;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.322918 0.000000 3.744734 5.104717 0.000000 2.422461 4.212928 1.483438 0.000000 4.844584 6.414113 1.486659 2.485236 0.000000 4.450193 5.525529 1.488974 2.475728 2.485306 0.000000 1.489888 2.722143 2.469422 1.533643 3.723740 3.212378 0.000000 5.136010 6.627318 2.523515 3.161357 1.540518 3.817202 4.108786 0.000000 5.648137 6.303584 2.525798 3.797833 3.186618 1.540486 4.262035 4.313150 0.000000 2.404132 2.459774 6.140375 4.810871 7.235622 6.718927 3.776714 7.413266 7.866731 0.000000 3.740943 2.982894 7.419157 6.156598 8.575653 7.914499 4.989671 8.723101 8.962516 1.432380 0.000000 1.404813 1.258445 4.903488 3.725550 6.105841 5.460621 2.453361 6.328195 6.495834 1.492803 2.542793 0.000000 2.715034 3.701461 6.287470 4.833411 7.186427 6.958690 4.203600 7.357433 8.270243 1.424294 2.475921 2.515071 0.000000 4.122495 4.928071 7.628700 6.156757 8.452769 8.289154 5.609421 8.588855 9.636949 2.480004 2.893274 3.827710 1.409997 0.000000 4.832908 4.393266 8.570067 7.222568 9.646385 9.092627 6.201075 9.769378 10.226994 2.433130 1.419491 3.816253 2.795090 2.459812 0.000000 4.992014 5.184571 8.668798 7.232534 9.603008 9.263152 6.463526 9.720636 10.530494 2.824343 2.476032 4.316587 2.420076 1.419602 1.408670 0.000000 4.437706 2.822016 7.827133 6.749225 9.092447 8.209332 5.380044 9.237655 9.047691 2.605600 1.517358 3.045434 3.896137 4.409230 2.528564 3.844066 0.000000 5.032100 6.253155 8.164556 6.685388 8.784550 8.872495 6.456382 8.907982 10.309918 3.875520 4.411955 5.067983 2.555669 1.518696 3.853863 2.556988 5.927623 0.000000 2.602514 4.536163 2.171513 1.115731 3.065184 2.620917 2.176052 4.002683 4.129422 4.790334 6.148129 3.899044 4.649600 5.889550 7.110673 7.013224 6.858190 6.312256 0.000000 2.664810 4.675696 2.124212 1.104089 2.519512 3.385390 2.157095 2.750221 4.634416 4.923790 6.316708 4.024881 4.730309 5.972606 7.272673 7.139603 7.053459 6.342870 1.781742 0.000000 5.771058 7.156696 2.103526 3.401324 1.105179 2.538935 4.534621 2.161791 2.741963 8.175021 9.482072 6.973086 8.198803 9.484869 10.600488 10.611190 9.903401 9.839956 3.895206 3.597696 0.000000 5.044195 6.888744 2.163488 2.703526 1.119923 2.942047 4.169715 2.189799 3.896860 7.369634 8.764009 6.399201 7.116166 8.288895 9.723177 9.527758 9.437791 8.442308 2.931413 2.573410 1.781239 0.000000 3.935791 4.787531 2.108912 2.514185 3.400119 1.106085 2.831496 4.621272 2.163321 6.026323 7.139294 4.779119 6.379478 7.704524 8.330320 8.581277 7.373057 8.401144 2.467199 3.588901 3.613929 3.783999 0.000000 5.024708 6.345674 2.162485 2.954656 2.679321 1.119702 3.982327 4.191820 2.190308 7.255470 8.499031 6.129290 7.318837 8.572499 9.584995 9.626210 8.920088 8.998960 2.746200 3.739661 2.636663 2.730070 1.780283 0.000000 2.127805 2.809805 2.767989 2.189608 3.842406 3.734846 1.103803 3.847089 4.505401 4.142804 5.247442 2.791534 4.680356 6.066536 6.497335 6.845072 5.495153 6.959353 3.101709 2.485879 4.624102 4.482270 3.538655 4.630639 0.000000 2.124872 2.552339 2.744936 2.206811 4.188106 2.973481 1.104715 4.795102 3.857449 4.067358 5.111498 2.657116 4.712225 6.105237 6.401804 6.821823 5.271373 7.064224 2.587296 3.098904 4.803564 4.699263 2.295321 3.827208 1.788936 0.000000 4.531572 6.155775 2.828959 2.916240 2.206256 4.279110 3.757130 1.105379 5.020420 6.677178 7.993555 5.722957 6.530423 7.706832 8.963565 8.849763 8.609433 7.988678 3.778041 2.182186 3.099411 2.576293 4.896346 4.675997 3.461782 4.636121 0.000000 5.354800 6.488063 2.776973 3.580040 2.181778 3.986288 4.182829 1.103800 4.159030 7.587592 8.808324 6.389406 7.722666 9.006971 9.940986 10.036431 9.153234 9.475515 4.559514 3.348749 2.502213 3.106507 4.746643 4.583839 3.688788 4.756118 1.786390 0.000000 6.141283 7.712114 3.473825 4.135802 2.188030 4.628599 5.184500 1.106145 5.023896 8.385105 9.714491 7.365937 8.223266 9.391066 10.706541 10.574322 10.283904 9.579153 4.858090 3.629087 2.501005 2.508327 5.528430 4.824403 4.936487 5.879768 1.783996 1.796658 0.000000 6.350318 7.161376 2.829362 4.270566 2.947338 2.205727 4.942205 3.976500 1.105103 8.657850 9.810205 7.297875 8.973536 10.333423 11.057813 11.296681 9.948661 10.916075 4.676986 4.918005 2.168453 3.679521 3.100365 2.575833 5.066314 4.720897 4.863723 3.814537 4.487128 0.000000 5.493481 5.799072 2.779329 3.950596 3.617774 2.181620 4.046186 4.440745 1.103745 7.617674 8.620349 6.173092 8.181805 9.579421 9.947794 10.375090 8.556401 10.380569 4.479089 4.780869 3.306259 4.506248 2.505192 3.106735 4.081394 3.564436 5.078696 4.039065 5.253499 1.785723 0.000000 6.317164 6.837663 3.476254 4.610044 4.153092 2.188067 5.016106 5.375150 1.106122 8.420267 9.453254 7.079716 8.856803 10.197212 10.709979 11.046207 9.478896 10.886130 4.741872 5.527083 3.641817 4.714779 2.501014 2.510076 5.375483 4.440068 6.079943 5.256426 6.037676 1.784314 1.796720 0.000000 2.289628 3.944102 5.503065 4.022126 6.283322 6.245542 3.687349 6.481517 7.624743 2.165353 3.452695 2.685919 1.093610 2.172630 3.888442 3.419281 4.767263 2.769799 3.796519 3.815708 7.317507 6.128049 5.784518 6.526325 4.241494 4.344599 5.655306 6.949531 7.299404 8.251119 7.634499 8.254246 0.000000 5.826609 5.084690 9.545506 8.234271 10.661020 10.024573 7.138443 10.770699 11.099833 3.426837 2.167494 4.703520 3.891406 3.446719 1.096366 2.168357 2.697367 4.724333 8.138630 8.317825 11.595787 10.774896 9.221034 10.548175 7.385635 7.260624 9.973842 10.889490 11.723010 11.961385 10.767980 11.547856 4.984801 0.000000 6.058846 6.264305 9.701330 8.249417 10.591187 10.296304 7.538241 10.692046 11.589867 3.921661 3.460226 5.414003 3.419344 2.181183 2.171291 1.097427 4.699854 2.763984 7.987648 8.111324 11.612598 10.461582 9.618667 10.613926 7.920764 7.907224 9.792250 11.042564 11.508573 12.348914 11.457714 12.094006 4.335221 2.488130 0.000000 4.373558 2.566474 7.501517 6.524593 8.855990 7.695908 5.144352 9.156960 8.466884 2.934919 2.181775 3.019784 4.274515 4.942490 3.280060 4.514771 1.103989 6.439408 6.572341 6.994224 9.588134 9.226030 6.780868 8.403138 5.370340 4.819357 8.638819 9.053526 10.233075 9.428577 7.983006 8.794980 5.028308 3.486343 5.399936 0.000000 4.405269 2.567286 7.600339 6.617940 8.826347 8.092420 5.170882 8.827213 8.823732 2.942922 2.180671 3.036309 4.278669 4.939674 3.270812 4.506578 1.104014 6.435120 6.905461 6.873439 9.620385 9.274622 7.338646 8.899501 5.066353 5.119555 8.205697 8.637751 9.871132 9.671380 8.232670 9.333958 5.035756 3.472640 5.388817 1.755343 0.000000 5.505839 3.911426 8.929496 7.840304 10.193431 9.288405 6.482819 10.321831 10.111823 3.497387 2.162277 4.127129 4.637051 4.867696 2.590307 3.998769 1.103916 6.353096 7.916715 8.124703 11.007150 10.525014 8.428278 9.985875 6.585619 6.358992 9.671498 10.230483 11.361200 11.027377 9.606553 10.509567 5.604695 2.286873 4.650729 1.796878 1.797013 0.000000 4.684001 6.269938 7.459079 6.004628 7.958135 8.204335 6.002283 8.101243 9.676267 4.087208 4.926402 5.025062 2.664353 2.179129 4.638512 3.474104 6.429835 1.103236 5.596350 5.583661 9.013541 7.534025 7.833173 8.254950 6.544715 6.690665 7.196507 8.751676 8.711324 10.212006 9.826649 10.278116 2.417722 5.601605 3.833597 6.850583 6.854380 6.999632 0.000000 5.761855 6.918096 8.835261 7.366803 9.485282 9.410089 7.180321 9.735351 10.873797 4.530678 4.923911 5.760695 3.296579 2.180447 4.210132 2.875334 6.407207 1.106281 6.858332 7.112351 10.509475 9.078595 8.883395 9.453043 7.784516 7.688537 8.863119 10.339840 10.401448 11.516803 11.001970 11.366136 3.551659 4.959994 2.811295 6.838680 7.054528 6.736363 1.784748 0.000000 5.748907 6.891580 8.872030 7.404140 9.406281 9.694384 7.157844 9.370764 11.110141 4.518371 4.920121 5.741296 3.282573 2.179773 4.217244 2.888434 6.403044 1.106470 7.137158 6.943988 10.487802 9.077562 9.277973 9.855300 7.533527 7.843258 8.385948 9.922901 9.989089 11.669483 11.140660 11.747408 3.530213 4.972425 2.837813 7.054678 6.820856 6.740971 1.784540 1.779309 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7329483 0.1549228 0.1368511</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= 217 217 217 217 217 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 11935 NPrTT= 59787 LenC2= 10114 LenP2D= 31535.</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= 226 RedAO= T EigKep= 5.93D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 219 219 219 219 219 MxSgAt= 41 MxSgA2= 41.</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">-789.084852397993</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.137172333608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052319935615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.363754616676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.226582283068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.367619060716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.996135555960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.410814000896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.043194940180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.509409438700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098595437803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.511966274375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002556835675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.512134209843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167935467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.512171087274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036877431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.512175513064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004425790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.512174210948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001302115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.512176199423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001988475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.512176140612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.512176236018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.512176237969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.512176238033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.512176238012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-789.512176238</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">7.869475873435e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.442031565546e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.563985585947e+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=335023178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      175024 IEndB=      175024 NGot=  4160749568 MDV=  3831574819</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3831574819 LenY=  3831523302</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=  25651 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">-3.10039421e-01 3.29616653e-01 9.19575454e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 7 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">0.013911929 0.018861743 0.020024599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017300151 -0.027382906 -0.039249077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004220009 0.000392442 -0.004197032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013552634 0.003322320 -0.007626653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006168507 0.014154375 -0.008949431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009163651 -0.005907363 -0.016535703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023843240 -0.008830422 -0.007115544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001310811 0.012919148 0.007613007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013264146 -0.008054795 0.001876994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021484783 0.003438679 -0.009796843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008040049 -0.020261427 0.020504562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029016497 0.012312145 0.023831397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005144235 0.008528855 -0.004193809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007293298 0.013341426 -0.003908457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009728092 0.001448941 0.002895154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005776269 -0.003832778 0.006371702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003698802 -0.006195387 0.002377776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002386824 0.008346054 -0.000322089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002758994 -0.005930958 0.013213700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003092355 0.005866614 -0.000527950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004028752 -0.006435794 -0.003308608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000289046 -0.006106089 0.014008947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009396266 0.000158840 -0.002069115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002563049 -0.006016754 0.013870697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003932820 -0.000611123 -0.005872844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004852118 -0.006685661 -0.004150669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005716490 0.002591450 0.001931172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001495537 -0.000213099 -0.005841984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004813743 0.003896150 0.002990997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005661834 0.002479487 0.002615794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000759276 0.004312683 -0.003998745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001308454 -0.006617883 -0.000996540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002289070 0.003804927 -0.003596080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000213834 -0.005065369 0.004285670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005746826 0.003569374 0.001394745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008341938 -0.001088776 0.001568852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004900480 -0.005232863 -0.003939948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003232684 -0.001416004 0.003188926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002440793 0.004422581 -0.004232092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005584168 0.001961563 0.002418033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005648533 0.001755658 -0.006553510</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039249077</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009522880</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-789.544922944447</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.545219744231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000296799783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.545193041878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026702352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.545193227845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.545193498493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000270647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.545193579108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.545193619498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.545193622165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.545193622509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.545193622540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-789.545193623</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.854888976321e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.384541856272e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.536419608046e+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=335023178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      175024 IEndB=      175024 NGot=  4160749568 MDV=  3831574819</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3831574819 LenY=  3831523302</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=  25651 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="226">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-18.795228 -18.749933 -13.986848 -10.020676 -9.943872 -9.922985 -9.921213 -9.920759 -9.918733 -9.918267 -9.917172 -9.909237 -9.905252 -9.905213 -9.894157 -9.881617 -9.880953 -9.880856 -0.996410 -0.918284 -0.834901 -0.785921 -0.717201 -0.704084 -0.685416 -0.681275 -0.649918 -0.638919 -0.597507 -0.580619 -0.558884 -0.557221 -0.527747 -0.507244 -0.490563 -0.456633 -0.439037 -0.428189 -0.425228 -0.412792 -0.410983 -0.399597 -0.389997 -0.382324 -0.380870 -0.376522 -0.370481 -0.358993 -0.353906 -0.351197 -0.346508 -0.335761 -0.332768 -0.324182 -0.317752 -0.312469 -0.308875 -0.307433 -0.303213 -0.301660 -0.293777 -0.290369 -0.284824 -0.247746 -0.228659 -0.216657 -0.212817 -0.160742 -0.078956 -0.032716 0.007234 0.053180 0.084061 0.087655 0.091786 0.095347 0.099482 0.103650 0.105785 0.118237 0.121138 0.125325 0.128388 0.136211 0.145821 0.147525 0.150637 0.154270 0.157289 0.163610 0.166510 0.172238 0.174827 0.178901 0.180351 0.185644 0.187237 0.188230 0.189151 0.196599 0.204548 0.205486 0.213577 0.220753 0.223437 0.236698 0.240907 0.244702 0.254820 0.257439 0.265994 0.267036 0.274053 0.276214 0.276896 0.286584 0.296998 0.304833 0.310713 0.313997 0.314832 0.318759 0.337586 0.341686 0.348176 0.356614 0.371250 0.374455 0.377949 0.384908 0.395045 0.402357 0.403640 0.406852 0.413371 0.422610 0.426195 0.430463 0.431799 0.436463 0.449508 0.454317 0.465277 0.474379 0.483242 0.491974 0.497699 0.517107 0.527737 0.550324 0.563258 0.578908 0.588555 0.634080 0.643666 0.677319 0.699890 0.729754 0.736870 0.751085 0.782783 0.786243 0.808148 0.824908 0.855086 0.861083 0.886702 0.892339 0.901153 0.907143 0.919469 0.936562 0.948365 0.960562 0.969135 0.970544 0.985716 1.022758 1.037131 1.046788 1.054952 1.063917 1.065196 1.070933 1.082169 1.090657 1.098906 1.102602 1.109131 1.117916 1.131677 1.151587 1.160945 1.185676 1.190332 1.195033 1.207785 1.255359 1.279781 1.298068 1.346816 1.359832 1.367695 1.412890 1.452369 1.518579 1.712843 1.774792 22.296825 22.494024 22.508074 22.532487 22.554994 22.572631 22.602843 22.627277 22.631481 22.644271 22.649972 22.656091 22.695681 22.712163 22.795303 31.537709 41.529923 41.571505</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8904.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-24T12:19:11.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O N 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>
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                     </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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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                  <atom elementType="H"
                        id="a36"
                        x3="2.33780974"
                        y3="-3.55636922"
                        z3="-0.03273797"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.53751602"
                        y3="-2.98364997"
                        z3="-1.67995908"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.9900755"
                        y3="-3.4518351"
                        z3="-0.73120835"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.88797532"
                        y3="3.11285616"
                        z3="1.43328879"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.33833435"
                        y3="2.54993617"
                        z3="2.30787839"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.48262107"
                        y3="3.13136557"
                        z3="0.63244946"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.16599999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H23NO2/c1-5-16(6-2)9-10-18-15(17)14-11-12(3)7-8-13(14)4/h7-8,11H,5-6,9-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,17,5,6,16,15,4,7,13,14,11,10,12,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;;s10;s1s2s10;s10;s13;s11;s14s15;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000056480</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-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">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H23NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.26962"
                        y3="-0.04547"
                        z3="0.02106"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.29495"
                        y3="-2.16914"
                        z3="-0.7321"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.97361"
                        y3="0.4949"
                        z3="0.12838"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.52941"
                        y3="0.77445"
                        z3="0.32005"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.78172"
                        y3="1.70907"
                        z3="-0.15955"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.54656"
                        y3="-0.34982"
                        z3="1.21246"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.69486"
                        y3="-0.37088"
                        z3="-0.26631"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.57694"
                        y3="2.24093"
                        z3="-1.59077"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.75326"
                        y3="-1.18705"
                        z3="0.7477"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.06105"
                        y3="-0.63517"
                        z3="0.02837"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.15538"
                        y3="-1.53814"
                        z3="-0.16865"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.66075"
                        y3="-1.05649"
                        z3="-0.27179"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.29931"
                        y3="0.68311"
                        z3="0.51211"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5963"
                        y3="1.14802"
                        z3="0.81177"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.45479"
                        y3="-1.05685"
                        z3="0.1393"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.67795"
                        y3="0.24959"
                        z3="0.61655"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.00371"
                        y3="-2.95884"
                        z3="-0.67951"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.83515"
                        y3="2.5581"
                        z3="1.32269"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.25998"
                        y3="0.91831"
                        z3="1.39316"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.26258"
                        y3="1.70922"
                        z3="-0.20342"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.84619"
                        y3="1.43908"
                        z3="-0.03533"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.57442"
                        y3="2.52347"
                        z3="0.58072"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.75355"
                        y3="-1.03839"
                        z3="1.55951"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.83327"
                        y3="0.26991"
                        z3="2.09986"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.83864"
                        y3="-0.45119"
                        z3="-1.35775"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.94021"
                        y3="-1.34807"
                        z3="0.18678"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.52896"
                        y3="2.54107"
                        z3="-1.77385"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.84047"
                        y3="1.46136"
                        z3="-2.32643"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.21369"
                        y3="3.12784"
                        z3="-1.76827"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.5883"
                        y3="-0.55084"
                        z3="0.40247"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.45918"
                        y3="-1.84401"
                        z3="-0.08906"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.13122"
                        y3="-1.81393"
                        z3="1.57697"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.43859"
                        y3="1.34363"
                        z3="0.64939"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.30786"
                        y3="-1.73086"
                        z3="-0.00217"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.7012"
                        y3="0.57696"
                        z3="0.84045"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.33781"
                        y3="-3.55637"
                        z3="-0.03274"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.53752"
                        y3="-2.98365"
                        z3="-1.67996"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.99008"
                        y3="-3.45183"
                        z3="-0.73121"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.88798"
                        y3="3.11286"
                        z3="1.43329"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.33833"
                        y3="2.54994"
                        z3="2.30788"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.48262"
                        y3="3.13137"
                        z3="0.63245"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <formula concise="C 15 H 23 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.16599999999988</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/C15H23NO2/c1-5-16(6-2)9-10-18-15(17)14-11-12(3)7-8-13(14)4/h7-8,11H,5-6,9-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,17,5,6,16,15,4,7,13,14,11,10,12,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;;s10;s1s2s10;s10;s13;s11;s14s15;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/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-5384.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=000056480-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000056480</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 14 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="41">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 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="41">0 0 2 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="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000214 0.000049 0.079615 0.027006</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">-6.506951e-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">1273.0881211022</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.269624"
                                 y3="-0.045471"
                                 z3="0.021058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.294953"
                                 y3="-2.169136"
                                 z3="-0.732102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.973611"
                                 y3="0.494897"
                                 z3="0.12838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.529414"
                                 y3="0.774448"
                                 z3="0.320051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.781715"
                                 y3="1.70907"
                                 z3="-0.159554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.546556"
                                 y3="-0.349816"
                                 z3="1.212464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.694861"
                                 y3="-0.370876"
                                 z3="-0.266306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.576939"
                                 y3="2.240932"
                                 z3="-1.590773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.753258"
                                 y3="-1.187051"
                                 z3="0.747703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.061052"
                                 y3="-0.635167"
                                 z3="0.028374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.155375"
                                 y3="-1.538137"
                                 z3="-0.168645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.660746"
                                 y3="-1.056487"
                                 z3="-0.271785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.299315"
                                 y3="0.683105"
                                 z3="0.512113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.596295"
                                 y3="1.148015"
                                 z3="0.811769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.454793"
                                 y3="-1.056854"
                                 z3="0.139304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.677954"
                                 y3="0.249587"
                                 z3="0.616548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.003713"
                                 y3="-2.958836"
                                 z3="-0.679514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.835153"
                                 y3="2.558102"
                                 z3="1.322689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.259985"
                                 y3="0.918311"
                                 z3="1.393162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.262584"
                                 y3="1.709219"
                                 z3="-0.203416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.846185"
                                 y3="1.439083"
                                 z3="-0.035333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.574416"
                                 y3="2.523469"
                                 z3="0.580721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.75355"
                                 y3="-1.038385"
                                 z3="1.559509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.833266"
                                 y3="0.269914"
                                 z3="2.099856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.838644"
                                 y3="-0.451193"
                                 z3="-1.357753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.940207"
                                 y3="-1.348072"
                                 z3="0.186782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.528959"
                                 y3="2.54107"
                                 z3="-1.773848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.840473"
                                 y3="1.461358"
                                 z3="-2.326428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.213688"
                                 y3="3.127837"
                                 z3="-1.768273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.588301"
                                 y3="-0.550838"
                                 z3="0.402465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.459179"
                                 y3="-1.844008"
                                 z3="-0.089063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.131217"
                                 y3="-1.813927"
                                 z3="1.576968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.438591"
                                 y3="1.34363"
                                 z3="0.649387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.307856"
                                 y3="-1.730862"
                                 z3="-0.002174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.701203"
                                 y3="0.576963"
                                 z3="0.840451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.33781"
                                 y3="-3.556369"
                                 z3="-0.032738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.537516"
                                 y3="-2.98365"
                                 z3="-1.679959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.990076"
                                 y3="-3.451835"
                                 z3="-0.731208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.887975"
                                 y3="3.112856"
                                 z3="1.433289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.338334"
                                 y3="2.549936"
                                 z3="2.307878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.482621"
                                 y3="3.131366"
                                 z3="0.632449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.16599999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NO2/c1-5-16(6-2)9-10-18-15(17)14-11-12(3)7-8-13(14)4/h7-8,11H,5-6,9-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,17,5,6,16,15,4,7,13,14,11,10,12,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;;s10;s1s2s10;s10;s13;s11;s14s15;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.322918 0.000000 3.744734 5.104717 0.000000 2.422460 4.212928 1.483439 0.000000 4.844585 6.414113 1.486659 2.485236 0.000000 4.450193 5.525529 1.488974 2.475729 2.485306 0.000000 1.489888 2.722143 2.469421 1.533643 3.723740 3.212377 0.000000 5.136010 6.627318 2.523515 3.161358 1.540519 3.817203 4.108787 0.000000 5.648138 6.303584 2.525798 3.797833 3.186617 1.540485 4.262035 4.313150 0.000000 2.404131 2.459774 6.140375 4.810870 7.235622 6.718927 3.776714 7.413266 7.866731 0.000000 3.740943 2.982894 7.419157 6.156598 8.575654 7.914500 4.989672 8.723101 8.962516 1.432381 0.000000 1.404813 1.258445 4.903487 3.725549 6.105840 5.460620 2.453360 6.328194 6.495833 1.492804 2.542793 0.000000 2.715033 3.701461 6.287470 4.833410 7.186427 6.958690 4.203600 7.357433 8.270243 1.424294 2.475921 2.515072 0.000000 4.122495 4.928071 7.628700 6.156756 8.452769 8.289154 5.609421 8.588855 9.636949 2.480003 2.893274 3.827710 1.409997 0.000000 4.832907 4.393266 8.570067 7.222568 9.646384 9.092627 6.201075 9.769378 10.226994 2.433130 1.419490 3.816253 2.795090 2.459812 0.000000 4.992013 5.184571 8.668798 7.232534 9.603008 9.263152 6.463527 9.720636 10.530494 2.824343 2.476031 4.316587 2.420076 1.419602 1.408670 0.000000 4.437706 2.822016 7.827133 6.749225 9.092447 8.209332 5.380044 9.237655 9.047691 2.605600 1.517358 3.045434 3.896137 4.409229 2.528563 3.844065 0.000000 5.032100 6.253156 8.164557 6.685388 8.784550 8.872496 6.456382 8.907982 10.309918 3.875520 4.411955 5.067984 2.555669 1.518696 3.853863 2.556988 5.927623 0.000000 2.602515 4.536164 2.171513 1.115731 3.065183 2.620917 2.176052 4.002683 4.129422 4.790334 6.148130 3.899044 4.649601 5.889550 7.110674 7.013225 6.858190 6.312257 0.000000 2.664811 4.675697 2.124213 1.104089 2.519513 3.385391 2.157095 2.750221 4.634416 4.923789 6.316709 4.024880 4.730308 5.972605 7.272673 7.139603 7.053459 6.342870 1.781742 0.000000 5.771058 7.156697 2.103526 3.401324 1.105179 2.538935 4.534621 2.161791 2.741963 8.175021 9.482072 6.973086 8.198803 9.484869 10.600488 10.611190 9.903401 9.839956 3.895206 3.597697 0.000000 5.044196 6.888744 2.163489 2.703527 1.119922 2.942047 4.169715 2.189799 3.896859 7.369634 8.764009 6.399201 7.116166 8.288895 9.723177 9.527758 9.437791 8.442308 2.931413 2.573410 1.781239 0.000000 3.935791 4.787531 2.108912 2.514185 3.400119 1.106086 2.831496 4.621273 2.163322 6.026322 7.139294 4.779119 6.379478 7.704523 8.330319 8.581277 7.373056 8.401144 2.467198 3.588901 3.613930 3.783999 0.000000 5.024709 6.345674 2.162485 2.954656 2.679321 1.119702 3.982326 4.191820 2.190308 7.255469 8.499031 6.129289 7.318836 8.572498 9.584994 9.626210 8.920088 8.998960 2.746199 3.739661 2.636663 2.730070 1.780283 0.000000 2.127805 2.809805 2.767989 2.189608 3.842406 3.734847 1.103803 3.847089 4.505401 4.142804 5.247442 2.791533 4.680356 6.066536 6.497334 6.845072 5.495153 6.959353 3.101710 2.485880 4.624102 4.482270 3.538655 4.630639 0.000000 2.124872 2.552339 2.744937 2.206811 4.188106 2.973482 1.104715 4.795102 3.857450 4.067358 5.111498 2.657115 4.712225 6.105237 6.401803 6.821823 5.271373 7.064224 2.587296 3.098905 4.803565 4.699263 2.295321 3.827208 1.788937 0.000000 4.531572 6.155776 2.828959 2.916240 2.206256 4.279110 3.757130 1.105378 5.020419 6.677178 7.993555 5.722957 6.530423 7.706832 8.963565 8.849763 8.609433 7.988678 3.778041 2.182187 3.099411 2.576293 4.896346 4.675997 3.461782 4.636122 0.000000 5.354800 6.488063 2.776973 3.580041 2.181778 3.986288 4.182829 1.103800 4.159030 7.587592 8.808325 6.389406 7.722666 9.006971 9.940986 10.036431 9.153234 9.475515 4.559514 3.348750 2.502213 3.106506 4.746643 4.583839 3.688788 4.756119 1.786391 0.000000 6.141283 7.712114 3.473824 4.135803 2.188030 4.628599 5.184500 1.106145 5.023896 8.385105 9.714491 7.365936 8.223265 9.391066 10.706541 10.574322 10.283903 9.579153 4.858090 3.629087 2.501005 2.508327 5.528430 4.824403 4.936487 5.879769 1.783995 1.796658 0.000000 6.350319 7.161377 2.829362 4.270567 2.947338 2.205727 4.942206 3.976500 1.105103 8.657850 9.810206 7.297875 8.973536 10.333423 11.057813 11.296682 9.948661 10.916076 4.676986 4.918005 2.168453 3.679521 3.100365 2.575833 5.066314 4.720898 4.863724 3.814537 4.487128 0.000000 5.493482 5.799073 2.779329 3.950596 3.617774 2.181619 4.046186 4.440745 1.103745 7.617674 8.620350 6.173091 8.181806 9.579421 9.947794 10.375090 8.556402 10.380570 4.479089 4.780870 3.306259 4.506248 2.505192 3.106735 4.081395 3.564436 5.078697 4.039065 5.253499 1.785723 0.000000 6.317164 6.837663 3.476254 4.610045 4.153092 2.188066 5.016105 5.375151 1.106122 8.420267 9.453254 7.079715 8.856803 10.197211 10.709979 11.046206 9.478896 10.886130 4.741872 5.527083 3.641817 4.714779 2.501014 2.510076 5.375483 4.440068 6.079944 5.256426 6.037676 1.784314 1.796719 0.000000 2.289628 3.944103 5.503065 4.022126 6.283322 6.245542 3.687349 6.481517 7.624743 2.165353 3.452695 2.685919 1.093610 2.172630 3.888442 3.419281 4.767263 2.769799 3.796520 3.815708 7.317507 6.128049 5.784518 6.526325 4.241494 4.344599 5.655306 6.949531 7.299403 8.251120 7.634499 8.254245 0.000000 5.826608 5.084690 9.545506 8.234270 10.661020 10.024573 7.138443 10.770699 11.099833 3.426838 2.167494 4.703520 3.891407 3.446720 1.096366 2.168357 2.697366 4.724334 8.138630 8.317825 11.595787 10.774897 9.221033 10.548175 7.385635 7.260623 9.973842 10.889491 11.723009 11.961385 10.767980 11.547856 4.984801 0.000000 6.058845 6.264305 9.701330 8.249417 10.591187 10.296304 7.538241 10.692046 11.589867 3.921661 3.460226 5.414004 3.419344 2.181183 2.171291 1.097427 4.699853 2.763984 7.987648 8.111323 11.612597 10.461582 9.618667 10.613926 7.920764 7.907224 9.792250 11.042564 11.508573 12.348914 11.457715 12.094006 4.335221 2.488131 0.000000 4.373558 2.566474 7.501517 6.524592 8.855990 7.695908 5.144352 9.156961 8.466885 2.934919 2.181775 3.019784 4.274516 4.942490 3.280060 4.514770 1.103989 6.439408 6.572341 6.994224 9.588134 9.226030 6.780867 8.403138 5.370340 4.819356 8.638820 9.053527 10.233074 9.428578 7.983006 8.794980 5.028308 3.486342 5.399936 0.000000 4.405268 2.567285 7.600339 6.617939 8.826347 8.092420 5.170882 8.827213 8.823732 2.942922 2.180671 3.036310 4.278669 4.939674 3.270812 4.506577 1.104013 6.435120 6.905461 6.873439 9.620385 9.274622 7.338646 8.899500 5.066353 5.119555 8.205697 8.637751 9.871131 9.671380 8.232671 9.333957 5.035756 3.472639 5.388817 1.755342 0.000000 5.505839 3.911426 8.929496 7.840304 10.193432 9.288405 6.482820 10.321831 10.111824 3.497387 2.162277 4.127130 4.637052 4.867696 2.590306 3.998768 1.103917 6.353097 7.916716 8.124703 11.007150 10.525015 8.428278 9.985875 6.585620 6.358992 9.671499 10.230483 11.361200 11.027378 9.606554 10.509567 5.604695 2.286872 4.650729 1.796878 1.797013 0.000000 4.684000 6.269938 7.459079 6.004628 7.958135 8.204335 6.002283 8.101243 9.676267 4.087207 4.926401 5.025062 2.664353 2.179129 4.638512 3.474104 6.429835 1.103236 5.596350 5.583660 9.013541 7.534025 7.833172 8.254950 6.544715 6.690665 7.196507 8.751676 8.711324 10.212006 9.826649 10.278116 2.417721 5.601605 3.833596 6.850582 6.854380 6.999632 0.000000 5.761854 6.918096 8.835260 7.366802 9.485282 9.410088 7.180321 9.735351 10.873796 4.530677 4.923911 5.760695 3.296578 2.180446 4.210132 2.875334 6.407206 1.106280 6.858332 7.112350 10.509475 9.078595 8.883394 9.453043 7.784516 7.688536 8.863118 10.339840 10.401447 11.516803 11.001969 11.366135 3.551658 4.959994 2.811294 6.838680 7.054528 6.736363 1.784748 0.000000 5.748906 6.891581 8.872030 7.404140 9.406281 9.694384 7.157845 9.370764 11.110141 4.518371 4.920121 5.741296 3.282573 2.179773 4.217245 2.888435 6.403044 1.106471 7.137159 6.943988 10.487802 9.077562 9.277973 9.855300 7.533527 7.843258 8.385948 9.922901 9.989088 11.669483 11.140660 11.747408 3.530213 4.972426 2.837813 7.054678 6.820857 6.740971 1.784540 1.779309 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H23NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.048444"
                                 y3="-0.011482"
                                 z3="0.081981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.691405"
                                 y3="-2.17112"
                                 z3="0.511559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.781819"
                                 y3="0.208632"
                                 z3="-0.109074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.365408"
                                 y3="0.642653"
                                 z3="-0.186532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.710222"
                                 y3="1.28298"
                                 z3="0.331379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.237675"
                                 y3="-0.495082"
                                 z3="-1.339531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.444634"
                                 y3="-0.504508"
                                 z3="0.247353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.601853"
                                 y3="1.589954"
                                 z3="1.837108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.373371"
                                 y3="-1.500624"
                                 z3="-1.070873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.326784"
                                 y3="-0.383089"
                                 z3="0.088511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.495211"
                                 y3="-1.205494"
                                 z3="0.189226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.96411"
                                 y3="-0.970238"
                                 z3="0.252332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.453802"
                                 y3="1.012354"
                                 z3="-0.16687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.709512"
                                 y3="1.633092"
                                 z3="-0.328018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.752052"
                                 y3="-0.567098"
                                 z3="0.022629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.864963"
                                 y3="0.81432"
                                 z3="-0.228937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.463238"
                                 y3="-2.698333"
                                 z3="0.459009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.829253"
                                 y3="3.123242"
                                 z3="-0.595507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.077358"
                                 y3="0.983178"
                                 z3="-1.209236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.205113"
                                 y3="1.499291"
                                 z3="0.491326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.739816"
                                 y3="0.943619"
                                 z3="0.116459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.558112"
                                 y3="2.222486"
                                 z3="-0.25889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.372365"
                                 y3="-1.044666"
                                 z3="-1.755008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.553996"
                                 y3="0.233381"
                                 z3="-2.128844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.614279"
                                 y3="-0.774451"
                                 z3="1.304108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.58173"
                                 y3="-1.412423"
                                 z3="-0.366888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.593375"
                                 y3="1.947866"
                                 z3="2.114115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.813079"
                                 y3="0.680436"
                                 z3="2.42578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.325214"
                                 y3="2.375965"
                                 z3="2.124322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.275478"
                                 y3="-1.005915"
                                 z3="-0.667488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.044596"
                                 y3="-2.256743"
                                 z3="-0.337086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.663898"
                                 y3="-2.014633"
                                 z3="-2.006232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.538959"
                                 y3="1.607488"
                                 z3="-0.236582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.660421"
                                 y3="-1.176846"
                                 z3="0.093978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.859004"
                                 y3="1.263279"
                                 z3="-0.350034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.877704"
                                 y3="-3.238846"
                                 z3="-0.305051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.970376"
                                 y3="-2.927458"
                                 z3="1.419963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.489861"
                                 y3="-3.103743"
                                 z3="0.476912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.8376"
                                 y3="3.602427"
                                 z3="-0.659817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.361568"
                                 y3="3.320749"
                                 z3="-1.544974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.397388"
                                 y3="3.631175"
                                 z3="0.206681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 23 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">226.16599999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NO2/c1-5-16(6-2)9-10-18-15(17)14-11-12(3)7-8-13(14)4/h7-8,11H,5-6,9-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,17,5,6,16,15,4,7,13,14,11,10,12,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;;s10;s1s2s10;s10;s13;s11;s14s15;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7329483 0.1549228 0.1368511</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= 11935 NPrTT= 59787 LenC2= 10114 LenP2D= 31535.</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= 226 RedAO= T EigKep= 5.93D-04 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 219 219 219 219 219 MxSgAt= 41 MxSgA2= 41.</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">-789.145030636310</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.278956271397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133925635088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.349609206835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070652935438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-788.697602567834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.652006639001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.488881761510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.791279193676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.541290297972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052408536462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.544958361318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003668063345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.545100425147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142063830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.545130915112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030489965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.545234688207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103773095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.545232706649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001981558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.545235247729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002541080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.545235203592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000044136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.545235267602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.545235269525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.545235269586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.545235269586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-789.545235270</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">7.854886098722e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.384541027967e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.536419061723e+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=335023106.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174952 IEndB=      174952 NGot=   402653184 MDV=    73478507</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478507 LenY=    73426990</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=  25651 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 402652544 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=334860140.</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= 25651 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.42D+02 9.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.65D+02 3.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 5.59D-01 6.27D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.42D-04 1.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 9.00D-09 9.63D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.37D-12 9.86D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 8.02D-16 2.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 560 with 126 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 183.23 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">235.740 -6.836 193.480 3.345 -7.312 120.480</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">366.020 -15.203 361.608 9.246 -28.358 190.471</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">PT2587.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-24T12:30:53.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.79524 -18.74994 -13.98685 -10.02068 -9.94388 -9.92300 -9.92123 -9.92076 -9.91873 -9.91826 -9.91719 -9.90925 -9.90527 -9.90523 -9.89416 -9.88161 -9.88096 -9.88086 -0.99641 -0.91829 -0.83490 -0.78593 -0.71721 -0.70409 -0.68542 -0.68128 -0.64992 -0.63892 -0.59751 -0.58062 -0.55889 -0.55722 -0.52775 -0.50724 -0.49057 -0.45664 -0.43904 -0.42820 -0.42523 -0.41280 -0.41098 -0.39960 -0.39000 -0.38233 -0.38087 -0.37652 -0.37048 -0.35900 -0.35391 -0.35120 -0.34651 -0.33576 -0.33277 -0.32419 -0.31775 -0.31247 -0.30888 -0.30744 -0.30322 -0.30167 -0.29378 -0.29037 -0.28483 -0.24775 -0.22866 -0.21666 -0.21282 -0.16074</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.07896 -0.03273 0.00723 0.05317 0.08406 0.08766 0.09179 0.09534 0.09945 0.10365 0.10579 0.11824 0.12113 0.12531 0.12838 0.13621 0.14582 0.14751 0.15064 0.15426 0.15729 0.16360 0.16651 0.17224 0.17482 0.17886 0.18034 0.18564 0.18720 0.18823 0.18915 0.19659 0.20455 0.20550 0.21358 0.22076 0.22343 0.23670 0.24087 0.24466 0.25478 0.25742 0.26597 0.26702 0.27406 0.27621 0.27689 0.28658 0.29700 0.30483 0.31072 0.31399 0.31470 0.31877 0.33757 0.34169 0.34815 0.35659 0.37124 0.37443 0.37790 0.38491 0.39500 0.40237 0.40359 0.40683 0.41335 0.42254 0.42618 0.43045 0.43179 0.43644 0.44951 0.45430 0.46528 0.47436 0.48323 0.49197 0.49770 0.51709 0.52772 0.55034 0.56325 0.57890 0.58854 0.63406 0.64368 0.67733 0.69989 0.72977 0.73686 0.75109 0.78278 0.78625 0.80816 0.82491 0.85507 0.86111 0.88670 0.89234 0.90115 0.90715 0.91948 0.93656 0.94837 0.96056 0.96912 0.97054 0.98570 1.02273 1.03713 1.04678 1.05494 1.06391 1.06519 1.07093 1.08217 1.09065 1.09889 1.10259 1.10910 1.11791 1.13167 1.15157 1.16092 1.18566 1.19033 1.19501 1.20779 1.25532 1.27979 1.29806 1.34680 1.35982 1.36769 1.41288 1.45235 1.51861 1.71284 1.77477 22.29681 22.49403 22.50806 22.53249 22.55500 22.57262 22.60283 22.62727 22.63148 22.64427 22.64998 22.65608 22.69567 22.71215 22.79529 31.53771 41.52991 41.57150</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O N 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="41">-0.296181 -0.257991 -0.108472 -0.384062 -0.325490 -0.327788 -0.261230 -0.670097 -0.669117 0.080429 0.358208 0.170227 -0.531902 0.474089 -0.407767 -0.355773 -0.782466 -0.812062 0.210311 0.217867 0.206011 0.188359 0.208210 0.191298 0.240270 0.226199 0.209070 0.229104 0.206970 0.207351 0.229681 0.207012 0.276168 0.232105 0.231821 0.245687 0.247964 0.207811 0.228191 0.229583 0.230406</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.296181 -0.257991 -0.108472 0.044115 0.068879 0.071720 0.205238 -0.024954 -0.025072 0.080429 0.358208 0.170227 -0.255735 0.474089 -0.175662 -0.123951 -0.081004 -0.123883</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">3.06019115e-02 9.97447360e-01 -4.11437054e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.35740069e+02 -6.83621283e+00 1.93479890e+02 3.34549784e+00 -7.31201043e+00 1.20479699e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0006 -0.0004 -0.0003 3.6534 5.6985 10.5604 15.5647 25.5734 38.1778</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">15.0484 25.5423 38.1155 39.6495 42.4999 70.1962 76.5548 90.4012 112.0085 131.8243 154.6291 180.9088 183.6677 195.4377 214.4140 222.9024 278.9300 292.6092 297.1718 314.8780 324.0387 370.8128 384.8053 416.4195 436.9691 448.0424 463.4412 477.4066 519.6112 527.9607 671.4110 688.2694 729.7398 748.8848 759.0178 771.8180 788.9670 795.9347 803.0734 830.6585 885.1962 913.5582 924.3929 933.0953 971.7284 988.9547 995.8639 1012.3987 1036.5511 1044.1723 1052.3598 1061.4215 1063.5808 1076.1849 1085.4612 1095.1067 1123.3316 1154.9545 1166.2909 1184.2493 1208.3473 1218.8817 1230.9430 1254.6398 1276.1275 1283.1260 1286.9432 1290.3077 1326.6494 1362.0913 1365.7314 1370.2278 1386.8435 1386.9722 1388.3985 1394.8847 1399.3022 1405.0470 1454.4374 1460.2781 1461.2354 1463.0412 1471.0077 1471.6786 1471.7841 1478.8875 1480.1031 1485.6077 1487.4307 1491.5488 1495.6956 1573.2430 1603.8643 1627.9501 2853.0536 2862.0206 2902.7861 2976.9350 2982.1428 2983.4357 2989.9861 3017.1036 3023.6982 3034.2632 3052.8970 3054.3226 3073.9006 3075.8577 3076.2022 3086.5758 3088.6895 3089.9928 3092.1418 3092.9179 3115.3132 3140.4861 3166.0491</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">3.2837 4.0183 1.2248 4.4296 2.7561 2.8707 3.0576 2.0965 3.0297 2.7637 2.0767 2.4567 1.0377 2.4060 2.3048 1.3812 2.0009 2.9387 2.2879 3.2302 3.1108 3.9619 4.4000 3.3349 3.2440 2.8244 4.7629 2.6705 3.2183 3.9497 6.9799 4.2469 4.0454 3.5085 3.8683 3.3142 1.1832 1.1434 1.3548 1.3172 5.8041 1.9694 1.3663 3.8936 1.3589 2.0898 1.8199 1.3814 4.4029 1.5762 1.5539 1.8387 2.4021 1.8755 2.2001 2.8788 1.7193 1.5421 1.4124 2.6775 2.2501 1.9502 1.6576 3.9735 1.1110 1.3438 1.2715 1.2506 1.3818 1.3419 1.4080 3.6866 1.4734 1.2666 1.2976 3.0482 1.2285 1.2408 1.0460 1.1048 1.0657 1.0520 1.0562 1.0674 1.0458 1.1205 1.0539 1.0730 1.0721 1.0762 3.1018 6.1824 8.8879 7.0324 1.0721 1.0714 1.0707 1.0374 1.0357 1.0358 1.0363 1.0582 1.0869 1.0874 1.0894 1.0976 1.0986 1.0981 1.0959 1.0986 1.1012 1.1076 1.1003 1.1004 1.0873 1.0965 1.0915</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0004 0.0015 0.0010 0.0041 0.0029 0.0083 0.0106 0.0101 0.0224 0.0283 0.0293 0.0474 0.0206 0.0541 0.0624 0.0404 0.0917 0.1482 0.1190 0.1887 0.1924 0.3210 0.3839 0.3407 0.3649 0.3341 0.6027 0.3586 0.5120 0.6487 1.8538 1.1853 1.2692 1.1593 1.3130 1.1632 0.4339 0.4268 0.5148 0.5355 2.6795 0.9684 0.6879 1.9974 0.7560 1.2042 1.0634 0.8342 2.7872 1.0125 1.0139 1.2205 1.6010 1.2798 1.5273 2.0341 1.2783 1.2120 1.1319 2.2124 1.9357 1.7071 1.4798 3.6852 1.0660 1.3035 1.2408 1.2268 1.4329 1.4669 1.5474 4.0781 1.6697 1.4356 1.4737 3.4943 1.4173 1.4432 1.3037 1.3881 1.3407 1.3267 1.3466 1.3621 1.3347 1.4439 1.3603 1.3953 1.3976 1.4106 4.0884 9.0157 13.4706 10.9808 5.1416 5.1707 5.3156 5.4169 5.4270 5.4320 5.4586 5.6756 5.8551 5.8988 5.9823 6.0330 6.1162 6.1213 6.1104 6.1663 6.1896 6.2310 6.1986 6.2022 6.2176 6.3719 6.4460</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.0370 0.3385 0.0457 0.9551 0.5340 0.2486 0.2930 0.1386 0.0896 3.4574 0.7841 1.4443 0.4622 0.4764 1.3135 0.3180 1.7465 6.6244 1.5971 0.1908 9.4264 2.1544 0.5282 13.1622 0.7756 10.0997 1.1087 4.2798 20.6976 4.1550 4.3242 1.1583 10.3769 4.4525 11.5516 1.9900 4.9633 3.4505 6.0566 24.6171 3.5403 0.6814 3.3764 36.9216 0.3271 15.0696 48.0670 5.3618 283.6498 5.3399 17.6872 37.3299 66.8164 18.5950 2.7881 3.7112 7.4727 49.4088 6.2971 228.8591 31.4794 20.8567 17.6334 160.4599 1.2942 7.8636 3.1015 24.1811 9.6521 1.9244 5.0641 18.7783 13.3190 22.0449 12.0273 3.0777 7.2123 21.1978 11.9833 9.1992 2.9170 6.9738 0.9563 2.9923 12.8813 20.0545 5.5106 12.5587 13.7698 9.9123 33.3636 42.3177 156.1315 30.6091 36.4290 156.5545 88.1648 37.3953 32.9071 30.2634 23.2253 23.6944 14.5492 17.9481 11.5799 21.2824 37.3193 80.5278 10.4694 16.1007 31.9191 43.1810 31.1862 43.8246 11.5789 34.0591 2.9859</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">8 8 7 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>
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                        id="a29"
                        x3="-5.213688"
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                        id="a30"
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                        x3="4.482621"
                        y3="3.131366"
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               <bondArray>
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                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">226.16599999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H23NO2/c1-5-16(6-2)9-10-18-15(17)14-11-12(3)7-8-13(14)4/h7-8,11H,5-6,9-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,18,17,5,6,16,15,4,7,13,14,11,10,12,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s5;s6;;s10;s1s2s10;s10;s13;s11;s14s15;s11;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
