<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000031476</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.5586"
                        y3="-2.2955"
                        z3="-0.9026"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.2165"
                        y3="-1.5545"
                        z3="0.4959"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.8120"
                        y3="-0.7109"
                        z3="-0.2684"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.3468"
                        y3="0.4007"
                        z3="-0.0277"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.5525"
                        y3="1.0069"
                        z3="-0.2243"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.7163"
                        y3="-0.4636"
                        z3="0.2561"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.0392"
                        y3="1.0271"
                        z3="0.1534"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.1931"
                        y3="-0.4384"
                        z3="1.7103"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4463"
                        y3="-0.1332"
                        z3="-0.6972"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.0678"
                        y3="0.6172"
                        z3="1.6519"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.5716"
                        y3="-1.1361"
                        z3="-0.5172"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.8263"
                        y3="1.2360"
                        z3="-1.7246"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.4242"
                        y3="2.0292"
                        z3="0.5347"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.0649"
                        y3="-1.1180"
                        z3="0.0738"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9090"
                        y3="0.2390"
                        z3="-0.4215"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.2012"
                        y3="-0.4003"
                        z3="0.0591"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.6645"
                        y3="-0.0684"
                        z3="0.3950"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.3107"
                        y3="1.7626"
                        z3="-0.5465"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.5408"
                        y3="1.9853"
                        z3="-0.0155"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.7988"
                        y3="-1.4112"
                        z3="2.0266"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.9669"
                        y3="-0.1428"
                        z3="2.4267"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.3947"
                        y3="0.1422"
                        z3="-1.7562"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.3097"
                        y3="1.4743"
                        z3="2.2895"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.1153"
                        y3="0.2153"
                        z3="2.0100"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.9044"
                        y3="1.2717"
                        z3="-1.9206"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.4327"
                        y3="0.4536"
                        z3="-2.3788"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.3978"
                        y3="2.1904"
                        z3="-2.0505"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.3674"
                        y3="1.9494"
                        z3="1.6224"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.4811"
                        y3="1.9130"
                        z3="0.2693"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.1247"
                        y3="3.0505"
                        z3="0.2726"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.0518"
                        y3="-2.1496"
                        z3="0.4424"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.8472"
                        y3="-0.5789"
                        z3="0.6170"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.3490"
                        y3="-1.1573"
                        z3="-0.9831"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.0098"
                        y3="-1.5417"
                        z3="-0.8266"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.7232"
                        y3="1.1273"
                        z3="0.1907"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.0171"
                        y3="0.5120"
                        z3="-1.4769"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.6137"
                        y3="-1.0930"
                        z3="0.7714"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.0352"
                        y3="0.5870"
                        z3="1.1883"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.3435"
                        y3="-0.0345"
                        z3="-0.4617"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.6732"
                        y3="2.4371"
                        z3="0.2357"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.3295"
                        y3="2.1098"
                        z3="-0.8648"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.9869"
                        y3="1.8207"
                        z3="-1.4053"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <formula concise="C 14 H 24 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.16199999999986</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/C14H24N2O2/c1-13(2)9-6-7-14(13,3)12(18)11(9)15-8-10(17)16(4)5/h9,11,15H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,17,18,10,8,15,7,16,9,11,5,6,3,4,2,1/E:(1,2)(4,5)/CRV:10.3,12.3,17.1,18.1/rA:42O1O1NNCCCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s7s8;s1s6s9;s5;s5;s6;s3;s2s4s15;s4;s4;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s15;s15;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-11353.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=000031476.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000031476</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">11 16 9 15 34 16 17 18 6 7 12 13 8 11 14 9 10 19 10 20 21 11 22 23 24 25 26 27 28 29 30 31 32 33 16 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.2218 1.2342 1.4495 1.4592 1.0203 1.4005 1.4612 1.4578 1.5556 1.5599 1.5422 1.5431 1.5457 1.5364 1.51 1.5561 1.5538 1.0932 1.544 1.0963 1.0952 1.5181 1.0954 1.0953 1.0941 1.0964 1.0932 1.0958 1.0921 1.0959 1.0961 1.0956 1.0944 1.0951 1.5197 1.0947 1.0955 1.0927 1.0938 1.0937 1.0946 1.0884 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">9 9 15 16 16 17 6 6 6 7 7 12 5 5 5 8 8 11 5 5 5 9 9 10 6 6 6 10 10 20 3 3 3 7 7 11 7 7 7 8 8 23 1 1 6 5 5 5 25 25 26 5 5 5 28 28 29 6 6 6 31 31 32 3 3 3 16 16 35 2 2 4 4 4 4 37 37 38 4 4 4 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">3 3 3 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">15 34 34 17 18 18 7 12 13 12 13 13 8 11 14 11 14 14 9 10 19 10 19 19 10 20 21 20 21 21 7 11 22 11 22 22 8 23 24 23 24 24 6 9 9 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 16 35 36 35 36 36 4 15 15 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">111.2324 109.3293 109.0833 122.4189 122.4179 115.1632 92.2705 114.9708 114.5116 113.9462 114.8582 106.2485 103.8563 100.3624 117.8015 103.2071 115.0214 114.5157 103.1579 102.254 114.5977 109.7235 113.2917 112.8686 102.8418 112.2546 112.3755 110.8204 110.8033 107.7523 117.7914 110.1896 110.2003 98.358 111.0348 108.3992 103.3115 111.041 113.3618 110.6105 111.776 106.8097 125.5927 125.5627 108.8319 110.6917 114.3265 110.4446 105.6866 107.6384 107.7336 114.3372 110.8208 110.2016 106.476 106.9794 107.7224 110.9022 111.408 111.3309 107.7821 107.0987 108.1352 109.4036 109.9968 109.7246 107.9881 109.0023 110.6896 123.1375 121.0565 115.8061 111.0232 108.8498 108.8639 109.1341 109.1321 109.8252 108.2491 115.1134 108.2702 108.1171 108.8662 108.0913</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="127">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">15 15 15 34 34 34 9 9 9 34 34 34 17 17 18 18 16 16 16 18 18 18 16 16 16 17 17 17 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 6 7 7 7 13 13 13 6 6 6 7 7 7 12 12 12 5 5 5 11 11 11 14 14 14 5 5 8 8 14 14 5 5 5 8 8 8 11 11 11 5 5 5 10 10 10 19 19 19 5 5 5 9 9 9 19 19 19 6 6 6 20 20 20 21 21 21 3 3 7 7 22 22 3 3 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">7 11 22 7 11 22 16 35 36 16 35 36 2 15 2 15 37 38 39 37 38 39 40 41 42 40 41 42 8 11 14 8 11 14 8 11 14 9 10 19 9 10 19 9 10 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 20 21 10 20 21 10 20 21 1 9 1 9 1 9 31 32 33 31 32 33 31 32 33 3 11 22 3 11 22 3 11 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 1 6 1 6 1 6 2 4 2 4 2 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">-67.8828 -179.5291 60.8909 171.5874 59.9411 -59.6389 179.1263 60.6627 -61.3346 -60.199 -178.6625 59.3401 0.0091 179.95 179.9991 -0.06 -0.0437 -120.1936 120.1129 179.9656 59.8156 -59.8778 120.8521 -0.2232 -121.281 -59.1572 179.7675 58.7097 54.3155 -52.2031 -177.1826 172.1258 65.6072 -59.3723 -64.3996 -170.9181 64.1023 58.7369 -55.1814 -177.6473 -59.941 -173.8594 63.6747 177.1594 63.241 -59.2249 78.6624 -40.5422 -162.2284 -176.5858 64.2096 -57.4766 -49.1023 -168.3069 70.0069 49.1601 -71.1727 169.6872 -55.8648 -176.1976 64.6623 177.1966 56.8639 -62.2763 -33.6601 -152.8158 85.5345 70.71 -48.4457 -170.0954 -163.8465 76.9978 -44.652 -150.1439 31.0987 102.8193 -75.938 -22.9499 158.2927 179.5876 -60.355 60.4431 -57.3953 62.6621 -176.5397 61.9445 -177.9981 -57.1999 -158.6931 -40.5452 72.9267 -50.3104 67.8376 -178.6905 76.8328 -165.0193 -51.5474 37.3835 -81.2098 158.5459 -71.6019 169.8047 49.5604 161.0179 42.4246 -77.8197 -2.3745 116.5175 -124.6042 117.7755 -123.3326 -4.4542 -122.6581 -3.7661 115.1122 -49.5997 129.1581 -173.3888 5.3691 71.0673 -110.1749 -0.0037 -179.946 119.7028 -60.2394 -119.9868 60.071</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">252</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 12246 NPrTT= 61176 LenC2= 10999 LenP2D= 35453.</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= 228 RedAO= T EigKep= 1.28D-03 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 20 out of a maximum of 252</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="120">0.00016 0.00149 0.00202 0.00242 0.00316 0.00414 0.00642 0.00764 0.00858 0.01019 0.01067 0.01763 0.01891 0.01958 0.02269 0.02814 0.03085 0.03678 0.03867 0.04029 0.04202 0.04537 0.04725 0.04852 0.05048 0.05194 0.05211 0.05278 0.05375 0.05554 0.05614 0.05653 0.05704 0.05786 0.05972 0.06562 0.06734 0.06841 0.06978 0.07184 0.07208 0.07425 0.07534 0.07628 0.07683 0.09113 0.09469 0.09798 0.10530 0.11342 0.12399 0.12559 0.13024 0.13504 0.15841 0.15933 0.15951 0.15990 0.16000 0.16001 0.16004 0.16008 0.16012 0.16037 0.16108 0.16119 0.16291 0.16320 0.16400 0.18153 0.21684 0.22417 0.23459 0.23609 0.24274 0.24791 0.25061 0.25205 0.25731 0.26253 0.26790 0.27640 0.28322 0.28374 0.29154 0.29451 0.30956 0.31459 0.33659 0.34049 0.34099 0.34110 0.34117 0.34156 0.34161 0.34179 0.34212 0.34228 0.34243 0.34254 0.34270 0.34317 0.34344 0.34360 0.34391 0.34446 0.34493 0.34501 0.34584 0.34805 0.34919 0.36313 0.37296 0.37388 0.39309 0.42824 0.44269 0.48461 0.85980 0.93683</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.45437221D-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">0.00040888 0.00000020</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000021 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="254">2.36950 2.40390 2.75070 2.75540 1.94933 2.62332 2.78439 2.77819 2.99059 2.97950 2.93229 2.92167 2.99428 2.90735 2.88218 2.96174 2.93864 2.08612 2.96494 2.08635 2.08885 2.93543 2.11752 2.08548 2.08511 2.08994 2.08608 2.09121 2.08267 2.09049 2.09173 2.08783 2.08890 2.08887 2.91804 2.09834 2.12180 2.07947 2.09202 2.09168 2.09526 2.07858 2.08986 2.03142 2.01320 1.95816 2.07987 2.17269 2.02982 1.63889 1.97546 1.99101 2.00803 1.97383 1.87365 1.77249 1.77271 2.09104 1.76189 2.00758 2.01080 1.78189 1.80873 1.99921 1.86437 1.98421 2.00307 1.82172 1.94414 1.89590 1.96745 1.96052 1.87398 2.05223 1.94970 1.94190 1.75368 1.88064 1.86987 1.79530 1.95299 1.91324 1.95295 1.95117 1.89718 2.22090 2.18299 1.87649 1.92049 1.98583 1.92952 1.86723 1.87333 1.88302 1.97905 1.93012 1.91745 1.88226 1.87734 1.87387 1.92442 1.94059 1.94679 1.88934 1.86926 1.89101 1.90945 1.93888 1.95750 1.91684 1.88622 1.85354 2.13321 2.09942 2.05047 1.88880 1.92950 1.93201 1.90913 1.90707 1.89716 1.94800 1.94453 1.90909 1.89588 1.88614 1.87798 -1.38621 2.88295 0.79407 2.54841 0.53439 -1.55450 -2.70913 1.45493 -0.61641 -0.33653 -2.45566 1.75619 -0.04768 3.10721 3.13868 0.01039 -0.01224 -2.10271 2.07722 3.08820 0.99772 -1.10553 1.77532 -0.34746 -2.42151 -1.32267 2.83774 0.76368 0.92297 -0.88992 -3.12734 3.00691 1.19401 -1.04341 -1.12701 -2.93990 1.10586 0.98532 -0.94999 3.13793 -1.07191 -3.00722 1.08069 3.04949 1.11418 -1.08109 1.36881 -0.72613 -2.84812 -3.05780 1.13044 -0.99155 -0.84397 -2.93891 1.22228 0.96526 -1.15140 3.06640 -0.88053 -2.99718 1.22062 -3.11433 1.05220 -1.01319 -0.59493 -2.72284 1.49980 1.22653 -0.90138 -2.96192 -2.88045 1.27483 -0.78572 -2.71353 0.50573 1.74837 -1.31555 -0.42565 2.79361 3.03951 -1.14797 0.96496 -1.12339 0.97232 3.08525 0.91581 3.01152 -1.15874 -2.81467 -0.69580 1.25813 -0.92173 1.19714 -3.13213 1.30581 -2.85850 -0.90458 0.60793 -1.49115 2.68589 -1.26604 2.91806 0.81192 2.80074 0.70166 -1.40449 -0.00288 2.09623 -2.05420 2.10960 -2.07448 0.05828 -2.05364 0.04547 2.17822 -0.76469 2.30137 -2.95482 0.11123 1.36614 -1.85099 0.17848 -2.97614 2.31087 -0.84375 -1.95745 1.17111</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000081 0.000008 0.001929 0.000409</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.608685e-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="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">11 16 9 15 34 16 17 18 6 7 12 13 8 11 14 9 10 19 10 20 21 11 22 23 24 25 26 27 28 29 30 31 32 33 16 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.2539 1.2721 1.4556 1.4581 1.0315 1.3882 1.4734 1.4702 1.5826 1.5767 1.5517 1.5461 1.5845 1.5385 1.5252 1.5673 1.5551 1.1039 1.569 1.1041 1.1054 1.5534 1.1205 1.1036 1.1034 1.1059 1.1039 1.1066 1.1021 1.1062 1.1069 1.1048 1.1054 1.1054 1.5442 1.1104 1.1228 1.1004 1.107 1.1069 1.1088 1.0999 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">9 9 15 16 16 17 6 6 6 7 7 12 5 5 5 8 8 11 5 5 5 9 9 10 6 6 6 10 10 20 3 3 3 7 7 11 7 7 7 8 8 23 1 1 6 5 5 5 25 25 26 5 5 5 28 28 29 6 6 6 31 31 32 3 3 3 16 16 35 2 2 4 4 4 4 37 37 38 4 4 4 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">3 3 3 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">15 34 34 17 18 18 7 12 13 12 13 13 8 11 14 11 14 14 9 10 19 10 19 19 10 20 21 20 21 21 7 11 22 11 22 22 8 23 24 23 24 24 6 9 9 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 16 35 36 35 36 36 4 15 15 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">116.3917 115.3477 112.1942 119.1677 124.4862 116.3 93.9017 113.1854 114.0764 115.0514 113.0921 107.3524 101.5563 101.5689 119.8077 100.9488 115.0258 115.2101 102.0946 103.6323 114.5464 106.8204 113.6867 114.7675 104.3768 111.3909 108.6273 112.7266 112.3295 107.3709 117.5844 111.7096 111.2627 100.4783 107.7527 107.1354 102.8628 111.8981 109.6203 111.8958 111.794 108.7002 127.2481 125.0763 107.5152 110.0361 113.7799 110.5536 106.9846 107.3339 107.8889 113.391 110.5877 109.8616 107.8456 107.5637 107.3647 110.2614 111.1875 111.5428 108.2512 107.1007 108.3468 109.4036 111.0899 112.1562 109.8269 108.0723 106.1999 122.2239 120.2881 117.4835 108.2201 110.5522 110.6961 109.3849 109.2673 108.6992 111.6124 111.4132 109.383 108.6258 108.0676 107.6003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="126">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">15 15 15 34 34 34 9 9 9 34 34 34 17 17 18 18 16 16 16 18 18 18 16 16 16 17 17 17 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 6 7 7 7 13 13 13 6 6 6 7 7 7 12 12 12 5 5 5 11 11 11 14 14 14 5 5 8 8 14 14 5 5 5 8 8 8 11 11 11 5 5 5 10 10 10 19 19 19 5 5 5 9 9 9 19 19 19 6 6 6 20 20 20 21 21 21 3 3 7 7 22 22 3 3 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">7 11 22 7 11 22 16 35 36 16 35 36 2 15 2 15 37 38 39 37 38 39 40 41 42 40 41 42 8 11 14 8 11 14 8 11 14 9 10 19 9 10 19 9 10 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 20 21 10 20 21 10 20 21 1 9 1 9 1 9 31 32 33 31 32 33 31 32 33 3 11 22 3 11 22 3 11 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 1 6 1 6 1 6 2 4 2 4 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">-79.4238 165.1811 45.4968 146.0133 30.6182 -89.066 -155.2218 83.3612 -35.3178 -19.2818 -140.6988 100.6222 -2.732 178.0302 179.8329 0.595 -0.7013 -120.4765 119.0157 176.9406 57.1654 -63.3424 101.7184 -19.9078 -138.7423 -75.7834 162.5903 43.7559 52.8823 -50.9889 -179.1835 172.283 68.4119 -59.7827 -64.573 -168.4441 63.3612 56.4546 -54.4301 179.79 -61.4162 -172.3009 61.9193 174.7228 63.8381 -61.9418 78.4272 -41.604 -163.1853 -175.1993 64.7694 -56.8118 -48.356 -168.3873 70.0315 55.3051 -65.9703 175.6919 -50.4506 -171.726 69.9362 -178.4381 60.2865 -58.0513 -34.0872 -156.0073 85.9323 70.2748 -51.6453 -169.7057 -165.0377 73.0422 -45.0182 -155.4737 28.9762 100.1744 -75.3757 -24.388 160.0618 174.1512 -65.7739 55.2882 -64.3653 55.7096 176.7716 52.4723 172.5473 -66.3907 -161.2684 -39.8661 72.0853 -52.8114 68.5909 -179.4577 74.8174 -163.7803 -51.8288 34.8317 -85.4366 153.8903 -72.539 167.1927 46.5196 160.4704 40.2021 -80.4711 -0.1648 120.1051 -117.697 120.8712 -118.8589 3.339 -117.6648 2.6051 124.803 -43.8134 131.8585 -169.2988 6.3732 78.2742 -106.0538 10.2263 -170.5204 132.4033 -48.3434 -112.1537</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.5586"
                                 y3="-2.2955"
                                 z3="-0.9026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.2165"
                                 y3="-1.5545"
                                 z3="0.4959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.8120"
                                 y3="-0.7109"
                                 z3="-0.2684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.3468"
                                 y3="0.4007"
                                 z3="-0.0277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.5525"
                                 y3="1.0069"
                                 z3="-0.2243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.7163"
                                 y3="-0.4636"
                                 z3="0.2561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.0392"
                                 y3="1.0271"
                                 z3="0.1534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.1931"
                                 y3="-0.4384"
                                 z3="1.7103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.4463"
                                 y3="-0.1332"
                                 z3="-0.6972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.0678"
                                 y3="0.6172"
                                 z3="1.6519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.5716"
                                 y3="-1.1361"
                                 z3="-0.5172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.8263"
                                 y3="1.2360"
                                 z3="-1.7246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.4242"
                                 y3="2.0292"
                                 z3="0.5347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.0649"
                                 y3="-1.1180"
                                 z3="0.0738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.9090"
                                 y3="0.2390"
                                 z3="-0.4215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.2012"
                                 y3="-0.4003"
                                 z3="0.0591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.6645"
                                 y3="-0.0684"
                                 z3="0.3950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.3107"
                                 y3="1.7626"
                                 z3="-0.5465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.5408"
                                 y3="1.9853"
                                 z3="-0.0155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.7988"
                                 y3="-1.4112"
                                 z3="2.0266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.9669"
                                 y3="-0.1428"
                                 z3="2.4267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.3947"
                                 y3="0.1422"
                                 z3="-1.7562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.3097"
                                 y3="1.4743"
                                 z3="2.2895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.1153"
                                 y3="0.2153"
                                 z3="2.0100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.9044"
                                 y3="1.2717"
                                 z3="-1.9206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.4327"
                                 y3="0.4536"
                                 z3="-2.3788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.3978"
                                 y3="2.1904"
                                 z3="-2.0505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.3674"
                                 y3="1.9494"
                                 z3="1.6224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.4811"
                                 y3="1.9130"
                                 z3="0.2693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.1247"
                                 y3="3.0505"
                                 z3="0.2726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.0518"
                                 y3="-2.1496"
                                 z3="0.4424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.8472"
                                 y3="-0.5789"
                                 z3="0.6170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.3490"
                                 y3="-1.1573"
                                 z3="-0.9831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.0098"
                                 y3="-1.5417"
                                 z3="-0.8266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.7232"
                                 y3="1.1273"
                                 z3="0.1907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.0171"
                                 y3="0.5120"
                                 z3="-1.4769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.6137"
                                 y3="-1.0930"
                                 z3="0.7714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.0352"
                                 y3="0.5870"
                                 z3="1.1883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.3435"
                                 y3="-0.0345"
                                 z3="-0.4617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.6732"
                                 y3="2.4371"
                                 z3="0.2357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.3295"
                                 y3="2.1098"
                                 z3="-0.8648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.9869"
                                 y3="1.8207"
                                 z3="-1.4053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.16199999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N2O2/c1-13(2)9-6-7-14(13,3)12(18)11(9)15-8-10(17)16(4)5/h9,11,15H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,17,18,10,8,15,7,16,9,11,5,6,3,4,2,1/E:(1,2)(4,5)/CRV:10.3,12.3,17.1,18.1/rA:42O1O1NNCCCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s7s8;s1s6s9;s5;s5;s6;s3;s2s4s15;s4;s4;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 5.030553 0.000000 2.921115 2.660345 0.000000 6.550473 2.318306 3.713274 0.000000 3.514794 6.353017 3.777915 6.928670 0.000000 2.457379 6.037026 3.575634 7.121442 1.555630 0.000000 3.524852 4.989283 2.574005 5.425327 1.559853 2.246196 0.000000 3.267821 5.655459 3.608343 6.818726 2.441462 1.545662 2.429632 0.000000 2.440275 4.106055 1.449457 4.868992 2.441217 2.484119 1.556068 2.990069 0.000000 3.905147 4.940429 2.997507 5.673255 2.424114 2.415355 1.553814 1.544021 2.543154 0.000000 1.221847 4.911958 2.433977 6.134234 2.374954 1.536420 2.326497 2.415534 1.518061 2.834232 0.000000 3.841125 7.016619 4.375862 7.418259 1.542191 2.612262 2.600817 3.873383 2.931665 3.856940 2.942609 0.000000 4.924360 7.546079 5.108670 7.959695 1.543062 2.606299 2.614922 2.997781 3.880907 2.965552 3.815461 2.468013 0.000000 2.936223 7.306674 4.905811 8.548301 2.625151 1.510031 3.709805 2.577523 3.828647 3.805775 2.562451 3.210870 3.244656 0.000000 4.321967 2.401629 1.459164 2.474691 4.531395 4.727176 3.105398 4.672330 2.400413 3.647377 3.743613 5.011501 5.706326 6.146076 0.000000 5.212710 1.234182 2.431462 1.400548 5.930058 5.921117 4.475193 5.641488 3.734647 4.668691 4.863450 6.495369 7.072806 7.301474 1.519691 0.000000 7.669219 2.865550 4.939601 1.461186 8.310168 8.391262 6.796917 7.975512 6.207977 6.882856 7.371108 8.848042 9.328661 9.791121 3.855509 2.508153 0.000000 7.144485 3.645137 4.293768 1.457816 6.912193 7.414773 5.445388 7.227514 5.123067 5.922260 6.557802 7.252723 7.814650 8.878812 2.846954 2.505170 2.464094 0.000000 4.488665 5.187390 3.027131 5.138068 2.246731 3.286895 1.093196 3.403352 2.227485 2.220281 3.325265 2.950590 2.935753 4.696565 3.035773 4.438380 6.549194 4.885551 0.000000 3.069185 5.245647 3.545944 6.728412 3.388484 2.207809 3.167203 1.096293 3.298731 2.188417 2.568700 4.704777 4.087058 3.005762 4.739634 5.467447 7.756680 7.349819 4.157998 0.000000 4.207335 6.629881 4.676151 7.733672 2.919133 2.208442 3.201966 1.095160 4.014009 2.187349 3.405885 4.376545 2.916568 2.773582 5.659719 6.611905 8.867604 8.089124 4.047112 1.770135 0.000000 2.832963 4.581649 2.097011 5.053351 2.783976 3.131481 2.201136 3.948159 1.095440 3.506256 2.134073 2.666472 4.241092 4.290381 2.664175 4.064495 6.433189 5.121509 2.539370 4.323670 4.918749 0.000000 4.945993 5.733857 3.977381 6.206289 2.842922 3.141448 2.199109 2.185015 3.499985 1.095294 3.841919 4.297658 2.803274 4.384116 4.385831 5.370012 7.389758 6.301977 2.483013 2.938443 2.319515 4.356536 0.000000 4.107368 4.065167 2.628467 4.908862 3.399805 3.209715 2.227010 2.198726 2.749535 1.094082 3.214628 4.726371 4.051612 4.596292 3.163944 3.896684 6.007895 5.340347 2.723344 2.340929 2.904048 3.777257 1.757781 0.000000 4.389079 8.033312 5.376327 8.510230 2.185220 3.026693 3.545515 4.363075 3.927965 4.608408 3.634417 1.096353 2.613981 3.116738 6.091748 7.563356 9.935880 8.343680 3.930959 5.216502 4.666769 3.690636 4.949592 5.560834 0.000000 3.240489 6.649047 4.042020 7.175799 2.227636 2.804351 2.946656 4.192113 2.667939 4.258669 2.595033 1.093183 3.457466 3.339049 4.767330 6.197849 8.575028 7.109448 3.392724 4.825646 4.871744 2.153612 4.908766 4.968772 1.745032 0.000000 4.705872 7.213099 4.679342 7.265286 2.181653 3.530660 2.838351 4.593050 3.322483 4.236936 3.754892 1.095766 2.786170 4.270525 5.001013 6.520041 8.722576 6.888324 2.762560 5.472940 5.080651 2.879956 4.531265 5.059495 1.769386 1.767901 0.000000 5.259901 7.542815 5.302802 8.039290 2.227705 2.848381 2.903294 2.662385 4.272071 2.657779 4.162102 3.464699 1.092101 3.506225 5.911294 7.149231 9.335590 7.980742 3.267059 3.730619 2.276972 4.849521 2.214694 3.705872 3.646984 4.372720 3.806363 0.000000 5.256028 8.445588 5.932190 8.961422 2.187271 2.960223 3.555971 3.583365 4.626086 3.904010 4.287282 2.678120 1.095891 3.065682 6.641751 8.025788 10.338034 8.830849 3.951241 4.618781 3.342677 4.892550 3.785689 4.997242 2.353616 3.652153 3.130265 1.752864 0.000000 5.693284 7.840070 5.471601 7.933154 2.179592 3.537790 2.908207 3.886809 4.272035 3.471924 4.534702 2.714822 1.096107 4.277837 5.807275 7.209065 9.326980 7.590440 2.809660 4.974062 3.855154 4.475169 3.137916 4.484797 2.929537 3.775272 2.581656 1.758774 1.770237 0.000000 2.836610 7.292818 5.121684 8.789852 3.557511 2.158903 4.387562 2.826755 4.285346 4.245271 2.845946 4.202383 4.226674 1.095553 6.479419 7.470808 9.936807 9.285184 5.443730 2.851479 3.023525 4.843611 4.905460 4.852438 4.160624 4.166210 5.271230 4.320024 4.088885 5.284826 0.000000 4.008839 8.123406 5.729564 9.268489 2.913451 2.164319 4.158729 2.873898 4.614509 4.097016 3.510903 3.586222 2.972186 1.094389 6.884307 8.069690 10.526430 9.523838 5.051758 3.460121 2.645888 5.096746 4.418913 4.996207 3.279178 3.983803 4.558963 3.097247 2.542536 4.032141 1.769250 0.000000 3.014683 7.718938 5.229339 8.885780 2.913237 2.163919 4.125289 3.524078 4.044946 4.567094 2.816285 2.931949 3.648665 1.095123 6.436429 7.659292 10.166368 9.149144 5.031359 3.953009 3.816562 4.233541 5.183876 5.363478 2.641329 2.866214 4.019157 4.171781 3.318539 4.558648 1.762112 1.772871 0.000000 2.677810 2.572682 1.020265 3.942934 4.421324 4.027203 3.428926 4.232222 2.029986 3.888474 2.631324 4.820548 5.853616 5.171346 2.035573 2.624784 5.032808 4.678974 3.937254 4.005748 5.324944 2.381658 4.917969 3.521250 5.767271 4.270990 5.199831 6.111077 6.579204 6.276196 5.253541 6.108634 5.374848 0.000000 4.866321 3.084663 2.102389 2.731103 4.297480 4.716397 2.764468 4.483080 2.661570 3.191393 4.059533 4.937422 5.237126 6.209440 1.094709 2.129639 4.123746 2.764458 2.429893 4.713703 5.348821 3.040780 3.704572 2.742568 6.012347 4.932313 4.809969 5.351619 6.254346 5.216085 6.644701 6.801691 6.593089 2.944045 0.000000 4.582304 3.098536 2.099577 2.745919 4.763946 5.134215 3.502025 5.365379 2.663185 4.395118 4.063991 4.903474 5.996347 6.484774 1.095483 2.143287 4.140580 2.773129 3.293806 5.525785 6.364520 2.455919 5.116580 4.098003 5.986499 4.540656 4.757876 6.376882 6.873036 5.995235 6.899230 7.259001 6.599820 2.378072 1.801627 0.000000 7.462585 2.456715 4.927830 2.115357 8.490455 8.369622 7.009838 7.890257 6.308851 6.952878 7.300061 9.104277 9.564925 9.703740 4.113640 2.609092 1.092732 3.404280 6.926255 7.524755 8.790313 6.634407 7.538509 6.005599 10.170197 8.778399 9.106479 9.520533 10.544815 9.683854 9.728645 10.474663 10.116215 4.893959 4.516961 4.535020 0.000000 8.387280 3.607008 5.575692 2.089033 8.713228 8.863493 7.163228 8.308360 6.788493 7.118177 7.983809 9.350528 9.591005 10.303454 4.442757 3.206464 1.093752 2.713939 6.829945 8.128167 9.116142 7.086010 7.479806 6.216269 10.436940 9.189523 9.174759 9.510703 10.639333 9.529486 10.478211 10.959577 10.751240 5.817717 4.458752 4.822245 1.781535 0.000000 8.231020 3.606318 5.576054 2.089154 8.959893 9.098315 7.483956 8.817838 6.794600 7.734299 7.991584 9.343143 10.032927 10.478336 4.443108 3.206102 1.093675 2.714597 7.188343 8.624615 9.748750 6.863694 8.271460 6.920101 10.433312 8.996399 9.158864 10.128223 11.022662 9.985151 10.646751 11.255742 10.763926 5.554562 4.808594 4.477391 1.781451 1.789919 0.000000 7.907500 4.257059 5.007283 2.079144 7.380231 7.938463 5.884419 7.588743 5.803966 6.186820 7.234096 7.843973 8.113179 9.435006 3.592264 3.201376 2.699182 1.094620 5.239563 7.739736 8.356285 5.909132 6.398451 5.569046 8.920931 7.827113 7.435497 8.173863 9.169352 7.822076 9.859319 9.993981 9.788017 5.511790 3.228018 3.700524 3.692306 2.487039 3.063507 0.000000 6.580397 3.910418 3.827512 2.157929 6.018684 6.665621 4.614598 6.604814 4.394975 5.281844 5.888758 6.276676 6.897649 8.122611 2.390445 2.677808 3.432765 1.088401 3.964345 6.859817 7.453377 4.305312 5.645852 4.870344 7.358426 6.183700 5.849303 7.145653 7.894959 6.620823 8.621766 8.734029 8.345496 4.326190 2.158607 2.156392 4.260592 3.722224 3.720848 1.767415 0.000000 7.748508 4.259208 5.013116 2.079401 7.674606 8.204728 6.274809 8.146343 5.817112 6.888706 7.248814 7.841551 8.634447 9.631136 3.597653 3.204065 2.696094 1.094605 5.702114 8.262496 9.044473 5.648195 7.308811 6.346182 8.923124 7.607045 7.422045 8.886949 9.615395 8.374116 10.043673 10.322660 9.808454 5.240034 3.698616 3.246157 3.690603 3.057402 2.484454 1.780797 1.767115 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9118226 0.2038071 0.1906907</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-9.97275 -9.93480 -9.92792 -9.92451 -9.92270 -9.91464 -9.90490 -9.90232 -9.88811 -9.88366 -9.88293 -9.88252 -9.87272 -0.96771 -0.95522 -0.85853 -0.84658 -0.80487 -0.69670 -0.69410 -0.67582 -0.66462 -0.65067 -0.61744 -0.60787 -0.59574 -0.56090 -0.52097 -0.49871 -0.48333 -0.47675 -0.45108 -0.43762 -0.43627 -0.43033 -0.42752 -0.41265 -0.40751 -0.39689 -0.38331 -0.37589 -0.36800 -0.36584 -0.36127 -0.35762 -0.35126 -0.34745 -0.34323 -0.33677 -0.33503 -0.33041 -0.32232 -0.31675 -0.31343 -0.29781 -0.29476 -0.28909 -0.28111 -0.26956 -0.25643 -0.20123 -0.19786 -0.19192 -0.16952</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="228">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  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|42  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="228">1.13247 0.85917 0.97610 0.84180 1.28191 1.08890 1.02396 0.40613 0.20742 0.32960 1.13246 0.85924 0.97144 0.84374 1.30816 1.05328 1.04001 0.44697 0.22596 0.35872 1.15934 0.83083 0.83328 0.82396 0.89112 0.95277 1.21405 0.06851 0.12096 0.39760 1.15917 0.83116 0.81941 0.66863 0.95903 0.97124 1.15714 0.07951 0.08974 0.38976 1.17436 0.81391 0.71755 0.51024 0.85358 0.85802 0.86104 -0.02056 -0.05678 -0.06291 1.17430 0.81382 0.72079 0.52676 0.87885 0.86750 0.86214 -0.01854 -0.06973 -0.03172 1.17434 0.81397 0.72061 0.60834 0.86153 0.89671 0.85743 0.09145 0.25499 0.00480 1.17426 0.81413 0.72113 0.63485 0.89491 0.91571 0.86376 0.19462 0.23045 0.12564 1.17425 0.81395 0.72698 0.58563 0.83918 0.88558 0.91739 0.00555 0.04843 0.23008 1.17425 0.81417 0.72055 0.63310 0.91312 0.89431 0.86730 0.18064 0.16869 0.11732 1.17463 0.81354 0.79166 0.36900 0.89843 0.86074 0.70222 0.16034 0.08151 0.16143 1.17420 0.81421 0.72293 0.71774 0.92687 0.92461 0.87718 0.23656 0.24971 0.15413 1.17421 0.81421 0.72349 0.71960 0.90733 0.89750 0.92150 0.20939 0.20401 0.23308 1.17416 0.81426 0.72294 0.72093 0.88575 0.92900 0.93163 0.17644 0.22700 0.24741 1.17421 0.81413 0.73005 0.65681 0.85035 0.89635 0.93959 0.09676 0.16409 0.20366 1.17450 0.81408 0.78885 0.20578 0.88021 0.85215 0.76766 0.08899 0.06679 0.15028 1.17421 0.81437 0.73521 0.68690 0.79699 0.97010 0.94084 0.09441 0.21355 0.18694 1.17420 0.81437 0.73479 0.69686 0.97183 0.80537 0.93720 0.20638 0.09385 0.20413 0.52550 0.21183 0.51735 0.22575 0.51912 0.23182 0.52130 0.21090 0.52061 0.25481 0.51501 0.23043 0.51422 0.26359 0.51894 0.24114 0.51438 0.26545 0.51868 0.23915 0.51461 0.26591 0.51427 0.26666 0.51154 0.24750 0.51538 0.26880 0.51498 0.25804 0.50393 0.21334 0.51800 0.23658 0.51936 0.26656 0.50719 0.21275 0.51640 0.26074 0.51648 0.26126 0.51608 0.25338 0.51882 0.21768 0.51610 0.25303</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3049 6.6187 -1.0561</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8283</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.3038 -119.7215 -108.3317</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.5181 -6.4976 -1.0484</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.4819 -12.9358 -1.5460 7.5181 -6.4976 -1.0484</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">96.6873 6.9282 1.5133 9.0432 39.5392 -3.6699 2.9773 -5.5318 4.8961 10.1251</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5597.9196 -1126.7936 -673.6471 108.8252 -2.5623 -1.7168 -10.5295 -2.7348 16.0891 -1262.9289 -1135.8927 -297.8050 3.6817 -24.2417 -0.6412</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.261981"
                                 y3="-2.310494"
                                 z3="-0.585195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.240065"
                                 y3="-1.608634"
                                 z3="0.040454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.855802"
                                 y3="-0.358072"
                                 z3="0.115905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.50137"
                                 y3="0.334786"
                                 z3="-0.206159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.667632"
                                 y3="1.003381"
                                 z3="-0.276411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.766814"
                                 y3="-0.487813"
                                 z3="0.244139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.198503"
                                 y3="1.20634"
                                 z3="0.258751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.365154"
                                 y3="-0.319576"
                                 z3="1.767629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.428238"
                                 y3="0.036612"
                                 z3="-0.44468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.302585"
                                 y3="0.834819"
                                 z3="1.765187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.478956"
                                 y3="-1.10186"
                                 z3="-0.331503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.829227"
                                 y3="1.125435"
                                 z3="-1.814838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.687852"
                                 y3="1.967064"
                                 z3="0.3723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.03769"
                                 y3="-1.294091"
                                 z3="-0.0028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.99776"
                                 y3="0.481808"
                                 z3="-0.225535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.295744"
                                 y3="-0.34724"
                                 z3="-0.114434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.762459"
                                 y3="-0.413334"
                                 z3="-0.061295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.623622"
                                 y3="1.788446"
                                 z3="-0.388611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.770582"
                                 y3="2.203733"
                                 z3="0.056892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.970393"
                                 y3="-1.261766"
                                 z3="2.186402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.270484"
                                 y3="-0.05583"
                                 z3="2.344398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.335492"
                                 y3="0.293438"
                                 z3="-1.531445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.625712"
                                 y3="1.692892"
                                 z3="2.379358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.320563"
                                 y3="0.488461"
                                 z3="2.130079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.898019"
                                 y3="1.055336"
                                 z3="-2.090314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.297983"
                                 y3="0.341262"
                                 z3="-2.381815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.46163"
                                 y3="2.107883"
                                 z3="-2.167375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.638956"
                                 y3="1.979681"
                                 z3="1.473243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.719811"
                                 y3="1.694139"
                                 z3="0.081892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.507234"
                                 y3="3.000078"
                                 z3="0.018064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.899043"
                                 y3="-2.338375"
                                 z3="0.330212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.895546"
                                 y3="-0.866214"
                                 z3="0.547573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.295129"
                                 y3="-1.327027"
                                 z3="-1.07728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.077192"
                                 y3="-1.363271"
                                 z3="0.047774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.057381"
                                 y3="1.366253"
                                 z3="0.443175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.929834"
                                 y3="0.884035"
                                 z3="-1.271623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.516486"
                                 y3="-1.470189"
                                 z3="0.121592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.351748"
                                 y3="-0.020646"
                                 z3="0.789641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.372167"
                                 y3="-0.334223"
                                 z3="-0.981705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.871554"
                                 y3="2.300091"
                                 z3="0.563284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.695703"
                                 y3="2.222323"
                                 z3="-0.789331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.432022"
                                 y3="2.000761"
                                 z3="-1.112795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.16199999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N2O2/c1-13(2)9-6-7-14(13,3)12(18)11(9)15-8-10(17)16(4)5/h9,11,15H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,17,18,10,8,15,7,16,9,11,5,6,3,4,2,1/E:(1,2)(4,5)/CRV:10.3,12.3,17.1,18.1/rA:42O1O1NNCCCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s7s8;s1s6s9;s5;s5;s6;s3;s2s4s15;s4;s4;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.599180 0.000000 2.964540 2.693382 0.000000 6.352747 2.329934 3.724775 0.000000 3.612890 6.467141 3.797638 7.200454 0.000000 2.504892 6.113945 3.627206 7.328434 1.582552 0.000000 3.617236 5.260477 2.586109 5.784834 1.576683 2.308672 0.000000 3.273610 6.005272 3.619977 7.174482 2.453530 1.584505 2.442582 0.000000 2.494750 4.049523 1.455607 4.944375 2.444962 2.493678 1.567287 2.961896 0.000000 3.926695 5.438826 2.966775 6.149970 2.461684 2.491367 1.555060 1.568976 2.507016 0.000000 1.253887 4.760707 2.490882 6.151745 2.418269 1.538504 2.398925 2.409080 1.553363 2.859709 0.000000 3.971636 6.910394 4.416787 7.546564 1.551698 2.616458 2.639238 3.890693 2.971130 3.902778 2.997392 0.000000 5.009905 7.803318 5.110459 8.370323 1.546079 2.625101 2.605465 2.987506 3.875459 2.985232 3.846148 2.495826 0.000000 3.012776 7.284678 4.983622 8.695410 2.688922 1.525185 3.792301 2.623256 3.872231 3.890865 2.586913 3.255452 3.301245 0.000000 4.307228 2.446226 1.458097 2.507999 4.694732 4.884867 3.312941 4.863120 2.476225 3.870383 3.821883 5.122494 5.906739 6.295243 0.000000 4.984860 1.272087 2.450814 1.388204 6.116556 6.074779 4.769815 5.965626 3.758250 5.106355 4.838836 6.524983 7.373162 7.395150 1.544158 0.000000 7.294960 2.793128 4.910166 1.473436 8.551011 8.535065 7.154074 8.331378 6.218856 7.403294 7.279092 8.902797 9.755136 9.839821 3.873140 2.468173 0.000000 7.174975 3.693031 4.365609 1.470157 7.334255 7.758883 5.886855 7.611578 5.347276 6.377161 6.752673 7.616999 8.348143 9.201587 2.937524 2.529741 2.500384 0.000000 4.586065 5.533507 3.035037 5.599610 2.269523 3.356251 1.103927 3.440402 2.250597 2.252826 3.402879 2.983978 2.943800 4.786682 3.272385 4.803313 7.038723 5.428478 0.000000 3.046872 5.645731 3.618148 7.082164 3.417965 2.237337 3.225399 1.104051 3.314607 2.240325 2.570394 4.737747 4.082398 3.011207 4.960214 5.819141 8.097467 7.708146 4.240759 0.000000 4.207150 7.078602 4.699337 8.188995 2.890328 2.202585 3.199391 1.105372 3.983198 2.236374 3.385882 4.346187 2.855777 2.762468 5.886256 7.017558 9.354637 8.554976 4.072814 1.780304 0.000000 2.921341 4.344347 2.134809 5.015310 2.741898 3.110366 2.187002 3.921633 1.120544 3.477951 2.166617 2.644096 4.202806 4.308512 2.680476 3.950223 6.312359 5.304143 2.522170 4.349017 4.874251 0.000000 4.994795 6.328217 3.935427 6.787525 2.934985 3.258336 2.217254 2.229578 3.486030 1.103589 3.896273 4.400198 2.890653 4.518228 4.624040 5.882335 8.060896 6.835566 2.527064 2.980946 2.400943 4.349428 0.000000 4.011624 4.630595 2.481401 5.360286 3.400746 3.239448 2.188150 2.228149 2.616323 1.103394 3.151250 4.718210 4.076112 4.641519 3.305084 4.337500 6.528285 5.699011 2.728145 2.405910 3.007361 3.666745 1.793380 0.000000 4.532427 7.911331 5.428070 8.638228 2.192440 3.018377 3.581661 4.373074 3.973070 4.652934 3.687652 1.105946 2.634366 3.145954 6.210197 7.590885 9.979917 8.720758 3.963606 5.232112 4.614667 3.685705 5.054486 5.561587 0.000000 3.366446 6.351335 4.083385 7.138958 2.237804 2.793350 2.988277 4.202273 2.709473 4.293255 2.637648 1.103906 3.487135 3.370560 4.808607 6.074934 8.421695 7.346823 3.427687 4.852383 4.841542 2.139342 4.994759 4.928391 1.776229 0.000000 4.844018 7.155162 4.722252 7.448062 2.199569 3.556146 2.879993 4.624513 3.375282 4.292916 3.826033 1.106623 2.823721 4.329293 5.128452 6.587074 8.855944 7.312103 2.795747 5.527316 5.068727 2.866545 4.641526 5.067032 1.782416 1.787096 0.000000 5.319095 7.889855 5.245027 8.472956 2.226639 2.891341 2.833524 2.644961 4.214576 2.618123 4.173559 3.492402 1.102100 3.613208 6.074704 7.485007 9.821809 8.471910 3.206839 3.714791 2.244546 4.773304 2.226307 3.696878 3.690591 4.398192 3.828398 0.000000 5.332793 8.617984 5.941396 9.325288 2.194759 2.932820 3.559331 3.527203 4.630580 3.905041 4.300191 2.737758 1.106239 3.066265 6.833009 8.273747 10.692985 9.355747 3.982050 4.552542 3.206535 4.877199 3.853803 5.000211 2.408711 3.710173 3.213996 1.784836 0.000000 5.797176 8.171094 5.506617 8.443447 2.185965 3.572774 2.933541 3.922426 4.298427 3.549826 4.589336 2.708046 1.106898 4.326858 6.058546 7.583046 9.878506 8.230690 2.850428 5.022637 3.847915 4.448238 3.290071 4.574243 2.894821 3.780345 2.581752 1.782163 1.783226 0.000000 2.791567 7.182155 5.155200 8.831786 3.612714 2.171159 4.456796 2.914538 4.276390 4.343951 2.797080 4.212331 4.310821 1.104830 6.560075 7.478455 9.859193 9.496483 5.522021 2.885173 3.108383 4.805321 5.061438 4.902657 4.168479 4.135087 5.298425 4.474346 4.122680 5.361906 0.000000 4.070861 8.185141 5.789867 9.503292 3.022903 2.183292 4.248179 2.861858 4.664387 4.157580 3.535731 3.717167 3.084917 1.105399 7.066295 8.234368 10.684985 9.926642 5.165334 3.376203 2.554629 5.144046 4.538312 5.026922 3.412603 4.097151 4.705331 3.245767 2.608284 4.141980 1.790956 0.000000 3.226352 7.622846 5.375375 8.994381 2.953124 2.187733 4.218059 3.582355 4.148800 4.659240 2.921937 2.950836 3.649809 1.105381 6.602864 7.714169 10.149983 9.472305 5.116155 4.007528 3.791269 4.302430 5.309807 5.420362 2.619081 2.910944 4.043344 4.227298 3.263660 4.532592 1.777848 1.792483 0.000000 2.601847 2.176758 1.031543 3.830519 4.441829 3.947324 3.438925 3.987098 2.113884 3.666667 2.597322 4.992303 5.822550 5.115600 2.080015 2.445527 4.781841 4.764548 4.017197 3.724488 5.087846 2.689665 4.699161 3.117471 5.930751 4.494457 5.429462 5.953935 6.553943 6.329033 5.078732 6.014189 5.488980 0.000000 5.059069 3.226589 2.127016 2.731051 4.793248 5.172044 3.265022 4.914776 2.955425 3.649590 4.381483 5.388465 5.776997 6.665299 1.110392 2.186442 4.141138 2.730514 2.974552 5.115495 5.832934 3.282667 4.173808 3.044796 6.479354 5.291537 5.271286 5.821133 6.794731 5.815070 7.015413 7.303288 7.065404 2.927015 0.000000 4.567699 3.106710 2.149793 2.837197 4.705463 5.122304 3.497487 5.397468 2.638648 4.435445 4.055546 4.796042 5.952632 6.478077 1.122809 2.172747 4.223396 2.975595 3.286153 5.636858 6.403301 2.355422 5.160022 4.097846 5.887569 4.404720 4.645981 6.304455 6.834183 5.975169 6.850227 7.277270 6.608838 2.741932 1.785871 0.000000 6.866823 2.282070 4.791535 2.096620 8.559015 8.342250 7.230055 8.133486 6.158803 7.383372 7.019770 8.951980 9.828397 9.556608 4.038839 2.499684 1.100406 3.417048 7.282109 7.769185 9.173446 6.331553 8.131026 6.476223 9.995184 8.403233 9.038380 9.876774 10.714304 10.070825 9.457772 10.438231 9.885625 4.441194 4.484889 4.510819 0.000000 8.068609 3.572892 5.547360 2.131161 9.139711 9.146802 7.667701 8.776686 6.891665 7.763525 7.984104 9.611822 10.242985 10.497145 4.498917 3.203620 1.107050 2.765414 7.497491 8.529323 9.747095 7.085568 8.312839 6.824639 10.700916 9.219922 9.536783 10.211894 11.225900 10.340195 10.519585 11.281632 10.887976 5.493082 4.526049 4.961913 1.801424 0.000000 7.895763 3.532562 5.624553 2.132821 9.165402 9.222107 7.824776 9.159686 6.831649 8.234919 7.915312 9.353629 10.408325 10.499749 4.513661 3.196359 1.106868 2.813342 7.651063 8.971931 10.203979 6.759354 8.909097 7.426483 10.422889 8.808410 9.241519 10.564256 11.325965 10.474716 10.546825 11.383456 10.713823 5.491405 4.851730 4.615466 1.799965 1.799004 0.000000 7.758656 4.267697 4.836553 2.142779 7.695834 8.137501 6.175324 7.789933 5.850395 6.458451 7.259676 8.144772 8.568011 9.623576 3.491000 3.154495 2.923437 1.108763 5.665634 7.882485 8.661150 5.960526 6.773572 5.717948 9.246427 7.994553 7.827454 8.565014 9.622536 8.425635 9.924367 10.267521 9.993774 5.299354 2.967499 3.745105 3.850460 2.761890 3.402711 0.000000 6.720619 3.946185 3.942452 2.133538 6.499302 7.083574 5.107244 7.052183 4.680065 5.782180 6.167406 6.695486 7.478731 8.531656 2.496050 2.686653 3.427565 1.099936 4.545782 7.286871 7.971072 4.530106 6.215975 5.259241 7.792241 6.480637 6.310693 7.679539 8.476962 7.289656 8.929362 9.226913 8.748382 4.518166 2.221716 2.267578 4.216596 3.818199 3.706265 1.793946 0.000000 7.979659 4.377487 5.292975 2.112717 8.203578 8.674974 6.817338 8.629992 6.216664 7.416005 7.615661 8.337103 9.240061 10.087794 3.858575 3.327689 2.653808 1.105907 6.315192 8.736391 9.587250 6.029464 7.880452 6.774623 9.428629 8.007329 7.964506 9.432426 10.226485 9.065747 10.391302 10.845968 10.280706 5.623893 3.769860 3.679351 3.684880 2.924252 2.520557 1.792474 1.780034 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9200511 0.1941094 0.1804492</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= 223 223 223 223 223 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 12246 NPrTT= 61176 LenC2= 10905 LenP2D= 35070.</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= 228 RedAO= T EigKep= 1.44D-03 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 223 223 223 224 224 MxSgAt= 42 MxSgA2= 42.</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">-806.286798058573</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.239785700179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.047012358395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.586470917022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.346685216843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.488096783595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.098374133426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.701924479807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213827696212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.742952651997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041028172190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.743773632822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000820980825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.744273724642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000500091820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.744297630940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023906298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.744299023765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001392825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.744730952780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000431929016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.744731714193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000761412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.744731656045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.744731753226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.744731759942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.744731760716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.744731760756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.744731760775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-806.744731761</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.037284704339e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.751773264526e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.705395478894e+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=346956373.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177322 IEndB=      177322 NGot=   939524096 MDV=   598572104</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572104 LenY=   598519679</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=  26106 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">5.13371597e-01 2.60401424e+00 -4.15488619e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003091828 -0.045367782 -0.015947805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007248876 -0.041902099 0.014420373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003014080 0.005624813 0.008454757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019615429 -0.005975834 -0.001537379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001177862 0.007141866 -0.001664034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013499951 -0.007203515 -0.007060316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012309148 0.013066663 0.004891454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006520549 -0.000480187 0.005644110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009380382 0.004869530 0.012515590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008015882 0.004141084 0.001681519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014341435 0.021152328 0.009318988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001821169 -0.003471102 -0.000278819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003914348 -0.002206340 0.001920842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002060446 -0.004374607 -0.001128973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001876155 -0.008009620 0.005064884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014366461 0.029921968 -0.007978930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006614543 -0.000562712 -0.000972335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009507898 -0.000204101 0.002356415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002515799 0.007161574 -0.001934204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001212469 -0.005748371 0.000511399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007572941 -0.000709054 0.001388477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003157217 0.008968755 -0.013669198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000201143 0.006542288 0.001426187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006326518 -0.002572468 -0.002241657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006217255 0.001250102 0.000017860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004079011 -0.005247475 -0.003564441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002402023 0.005949671 -0.001710350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002119328 -0.001639294 0.007138671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005453950 -0.001079290 -0.003270294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001418313 0.006375421 -0.002641310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000195918 -0.005789880 0.001419191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004652202 0.003921596 0.004139740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002281581 -0.000797522 -0.006321831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000811761 -0.014066309 0.004066396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004372926 0.006953586 0.000012364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003351968 0.012277757 -0.012330898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004006627 -0.004582044 0.001016883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006647040 0.003845236 0.006242847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008805345 -0.000252924 -0.004791101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003431481 0.009570083 0.003510173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005941143 -0.001937755 -0.000607356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005363249 0.005445967 -0.007507889</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045367782</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009018699</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">-806.766823504051</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766861962706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038458655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766928166852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066204146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766926528100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001638752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766928889963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002361863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766928902232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766928944376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766928947958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766928948115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766928948127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-806.766928948</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">8.026979062587e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.710411885651e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.685426510063e+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=346956373.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177322 IEndB=      177322 NGot=   939524096 MDV=   598572104</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572104 LenY=   598519679</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=  26106 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="228">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.026979062587D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6775.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 09:30:33 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.147488 -0.239978 -0.292410 -0.124780 0.351556 0.275847 -0.284169 -0.569470 -0.227010 -0.483454 -0.013497 -0.798138 -0.804337 -0.829516 -0.525996 0.210691 -0.613510 -0.638991 0.262674 0.256904 0.249057 0.267799 0.224581 0.254553 0.222190 0.239913 0.220172 0.242172 0.219478 0.219069 0.240963 0.215818 0.226983 0.282732 0.245423 0.214083 0.280053 0.222858 0.222261 0.230542 0.263500 0.230871</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.176561 -0.293654 -0.400045 -0.120960 0.354379 0.258482 -0.239798 -0.547061 -0.186545 -0.479334 -0.008973 -0.785309 -0.787330 -0.814471 -0.460174 0.230106 -0.615701 -0.632694 0.241429 0.246627 0.241702 0.258251 0.224893 0.251314 0.216906 0.234574 0.216162 0.237443 0.215487 0.214665 0.242406 0.209998 0.225229 0.336883 0.232099 0.201822 0.285666 0.222812 0.224768 0.237287 0.256307 0.230909</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.01131191e-01 2.53627532e+00 -1.39912165e-01</array>
                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6347</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.4794 -3.6858 -3.1512</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.7074 -14.1936 -4.5139 9.4794 -3.6858 -3.1512</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">119.4450 2.1641 -0.6543 8.0392 34.4518 -5.7563 -0.0712 -8.9902 6.0245 1.3660</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5798.3079 -1162.4021 -655.1092 178.6356 56.9375 49.5077 -19.9129 92.2756 9.8599 -1311.6421 -1195.8285 -292.5687 -9.5515 21.2812 15.9836</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-806.7669289</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.87E-5</scalar>
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                         size="3"
                         units="nonsi:debye">0.6011312 2.5362753 -0.1399122</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                        id="a2"
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                        y3="-1.60863408"
                        z3="0.04045388"/>
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                        y3="0.3347864"
                        z3="-0.20615898"/>
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                        z3="0.25875073"/>
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                        y3="-1.3632712"
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                        x3="2.05738119"
                        y3="1.36625319"
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                        y3="-0.33422298"
                        z3="-0.98170486"/>
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                        y3="2.30009098"
                        z3="0.56328434"/>
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                        id="a41"
                        x3="3.69570255"
                        y3="2.22232285"
                        z3="-0.78933095"/>
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                        id="a42"
                        x3="5.43202175"
                        y3="2.00076117"
                        z3="-1.11279476"/>
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                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.16199999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24N2O2/c1-13(2)9-6-7-14(13,3)12(18)11(9)15-8-10(17)16(4)5/h9,11,15H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,17,18,10,8,15,7,16,9,11,5,6,3,4,2,1/E:(1,2)(4,5)/CRV:10.3,12.3,17.1,18.1/rA:42O1O1NNCCCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s7s8;s1s6s9;s5;s5;s6;s3;s2s4s15;s4;s4;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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      </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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000031476</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H24N2O2)]</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">
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                        x3="3.24006"
                        y3="-1.60863"
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                        x3="0.8558"
                        y3="-0.35807"
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                        x3="4.50137"
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                        x3="-2.66763"
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                        x3="-2.76681"
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                        x3="-1.1985"
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                        x3="-0.42824"
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                        z3="-0.44468"/>
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                        id="a10"
                        x3="-1.30259"
                        y3="0.83482"
                        z3="1.76519"/>
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                        id="a11"
                        x3="-1.47896"
                        y3="-1.10186"
                        z3="-0.3315"/>
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                        id="a12"
                        x3="-2.82923"
                        y3="1.12543"
                        z3="-1.81484"/>
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                        id="a13"
                        x3="-3.68785"
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                        z3="0.3723"/>
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                        id="a14"
                        x3="-4.03769"
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                        z3="-0.0028"/>
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                        id="a15"
                        x3="1.99776"
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                        z3="-0.22554"/>
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                        id="a16"
                        x3="3.29574"
                        y3="-0.34724"
                        z3="-0.11443"/>
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                        id="a17"
                        x3="5.76246"
                        y3="-0.41333"
                        z3="-0.0613"/>
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                        id="a18"
                        x3="4.62362"
                        y3="1.78845"
                        z3="-0.38861"/>
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                        id="a19"
                        x3="-0.77058"
                        y3="2.20373"
                        z3="0.05689"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.97039"
                        y3="-1.26177"
                        z3="2.1864"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.27048"
                        y3="-0.05583"
                        z3="2.3444"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.33549"
                        y3="0.29344"
                        z3="-1.53145"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.62571"
                        y3="1.69289"
                        z3="2.37936"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.32056"
                        y3="0.48846"
                        z3="2.13008"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.89802"
                        y3="1.05534"
                        z3="-2.09031"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.29798"
                        y3="0.34126"
                        z3="-2.38182"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.46163"
                        y3="2.10788"
                        z3="-2.16737"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.63896"
                        y3="1.97968"
                        z3="1.47324"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.71981"
                        y3="1.69414"
                        z3="0.08189"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.50723"
                        y3="3.00008"
                        z3="0.01806"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.89904"
                        y3="-2.33838"
                        z3="0.33021"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.89555"
                        y3="-0.86621"
                        z3="0.54757"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.29513"
                        y3="-1.32703"
                        z3="-1.07728"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.07719"
                        y3="-1.36327"
                        z3="0.04777"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.05738"
                        y3="1.36625"
                        z3="0.44318"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.92983"
                        y3="0.88404"
                        z3="-1.27162"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.51649"
                        y3="-1.47019"
                        z3="0.12159"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.35175"
                        y3="-0.02065"
                        z3="0.78964"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.37217"
                        y3="-0.33422"
                        z3="-0.98171"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.87155"
                        y3="2.30009"
                        z3="0.56328"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.6957"
                        y3="2.22232"
                        z3="-0.78933"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.43202"
                        y3="2.00076"
                        z3="-1.11279"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <formula concise="C 14 H 24 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.16199999999986</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/C14H24N2O2/c1-13(2)9-6-7-14(13,3)12(18)11(9)15-8-10(17)16(4)5/h9,11,15H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,17,18,10,8,15,7,16,9,11,5,6,3,4,2,1/E:(1,2)(4,5)/CRV:10.3,12.3,17.1,18.1/rA:42O1O1NNCCCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s7s8;s1s6s9;s5;s5;s6;s3;s2s4s15;s4;s4;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s15;s15;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-5476.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=000031476-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000031476</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000233 0.000055 0.101764 0.026641</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">-7.805764e-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">1415.5205420046</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.261981"
                                 y3="-2.310494"
                                 z3="-0.585195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.240065"
                                 y3="-1.608634"
                                 z3="0.040454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.855802"
                                 y3="-0.358072"
                                 z3="0.115905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.50137"
                                 y3="0.334786"
                                 z3="-0.206159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.667632"
                                 y3="1.003381"
                                 z3="-0.276411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.766814"
                                 y3="-0.487813"
                                 z3="0.244139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.198503"
                                 y3="1.20634"
                                 z3="0.258751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.365154"
                                 y3="-0.319576"
                                 z3="1.767629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.428238"
                                 y3="0.036612"
                                 z3="-0.44468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.302585"
                                 y3="0.834819"
                                 z3="1.765187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.478956"
                                 y3="-1.10186"
                                 z3="-0.331503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.829227"
                                 y3="1.125435"
                                 z3="-1.814838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.687852"
                                 y3="1.967064"
                                 z3="0.3723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.03769"
                                 y3="-1.294091"
                                 z3="-0.0028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.99776"
                                 y3="0.481808"
                                 z3="-0.225535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.295744"
                                 y3="-0.34724"
                                 z3="-0.114434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.762459"
                                 y3="-0.413334"
                                 z3="-0.061295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.623622"
                                 y3="1.788446"
                                 z3="-0.388611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.770582"
                                 y3="2.203733"
                                 z3="0.056892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.970393"
                                 y3="-1.261766"
                                 z3="2.186402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.270484"
                                 y3="-0.05583"
                                 z3="2.344398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.335492"
                                 y3="0.293438"
                                 z3="-1.531445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.625712"
                                 y3="1.692892"
                                 z3="2.379358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.320563"
                                 y3="0.488461"
                                 z3="2.130079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.898019"
                                 y3="1.055336"
                                 z3="-2.090314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.297983"
                                 y3="0.341262"
                                 z3="-2.381815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.46163"
                                 y3="2.107883"
                                 z3="-2.167375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.638956"
                                 y3="1.979681"
                                 z3="1.473243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.719811"
                                 y3="1.694139"
                                 z3="0.081892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.507234"
                                 y3="3.000078"
                                 z3="0.018064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.899043"
                                 y3="-2.338375"
                                 z3="0.330212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.895546"
                                 y3="-0.866214"
                                 z3="0.547573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.295129"
                                 y3="-1.327027"
                                 z3="-1.07728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.077192"
                                 y3="-1.363271"
                                 z3="0.047774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.057381"
                                 y3="1.366253"
                                 z3="0.443175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.929834"
                                 y3="0.884035"
                                 z3="-1.271623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.516486"
                                 y3="-1.470189"
                                 z3="0.121592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.351748"
                                 y3="-0.020646"
                                 z3="0.789641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.372167"
                                 y3="-0.334223"
                                 z3="-0.981705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.871554"
                                 y3="2.300091"
                                 z3="0.563284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.695703"
                                 y3="2.222323"
                                 z3="-0.789331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.432022"
                                 y3="2.000761"
                                 z3="-1.112795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.16199999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N2O2/c1-13(2)9-6-7-14(13,3)12(18)11(9)15-8-10(17)16(4)5/h9,11,15H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,17,18,10,8,15,7,16,9,11,5,6,3,4,2,1/E:(1,2)(4,5)/CRV:10.3,12.3,17.1,18.1/rA:42O1O1NNCCCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s7s8;s1s6s9;s5;s5;s6;s3;s2s4s15;s4;s4;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.599181 0.000000 2.964540 2.693382 0.000000 6.352747 2.329933 3.724774 0.000000 3.612889 6.467141 3.797638 7.200454 0.000000 2.504892 6.113945 3.627206 7.328433 1.582551 0.000000 3.617236 5.260477 2.586109 5.784834 1.576683 2.308672 0.000000 3.273611 6.005271 3.619977 7.174481 2.453530 1.584505 2.442582 0.000000 2.494750 4.049523 1.455606 4.944374 2.444963 2.493678 1.567286 2.961895 0.000000 3.926696 5.438827 2.966775 6.149970 2.461684 2.491367 1.555060 1.568976 2.507016 0.000000 1.253888 4.760707 2.490881 6.151745 2.418269 1.538504 2.398925 2.409081 1.553363 2.859710 0.000000 3.971636 6.910394 4.416786 7.546564 1.551698 2.616458 2.639238 3.890693 2.971131 3.902778 2.997392 0.000000 5.009905 7.803318 5.110459 8.370323 1.546079 2.625101 2.605466 2.987507 3.875459 2.985232 3.846148 2.495826 0.000000 3.012776 7.284677 4.983622 8.695409 2.688922 1.525185 3.792301 2.623257 3.872231 3.890866 2.586913 3.255452 3.301245 0.000000 4.307228 2.446226 1.458097 2.507998 4.694732 4.884867 3.312941 4.863120 2.476225 3.870383 3.821883 5.122494 5.906740 6.295243 0.000000 4.984861 1.272087 2.450814 1.388203 6.116557 6.074779 4.769815 5.965626 3.758250 5.106356 4.838836 6.524984 7.373163 7.395150 1.544159 0.000000 7.294960 2.793128 4.910167 1.473436 8.551011 8.535065 7.154073 8.331377 6.218856 7.403294 7.279091 8.902797 9.755136 9.839821 3.873140 2.468172 0.000000 7.174976 3.693031 4.365609 1.470157 7.334255 7.758883 5.886855 7.611578 5.347276 6.377161 6.752673 7.616998 8.348143 9.201587 2.937524 2.529741 2.500384 0.000000 4.586065 5.533507 3.035037 5.599610 2.269523 3.356251 1.103928 3.440402 2.250597 2.252826 3.402880 2.983977 2.943800 4.786683 3.272386 4.803314 7.038724 5.428478 0.000000 3.046872 5.645731 3.618149 7.082164 3.417964 2.237337 3.225399 1.104051 3.314607 2.240325 2.570394 4.737747 4.082398 3.011207 4.960215 5.819141 8.097467 7.708146 4.240760 0.000000 4.207150 7.078602 4.699337 8.188995 2.890328 2.202585 3.199391 1.105372 3.983198 2.236374 3.385882 4.346187 2.855778 2.762469 5.886256 7.017558 9.354637 8.554975 4.072815 1.780304 0.000000 2.921341 4.344347 2.134809 5.015309 2.741898 3.110366 2.187002 3.921633 1.120544 3.477951 2.166617 2.644096 4.202807 4.308512 2.680476 3.950223 6.312359 5.304143 2.522171 4.349017 4.874251 0.000000 4.994795 6.328217 3.935427 6.787524 2.934984 3.258335 2.217254 2.229577 3.486029 1.103588 3.896273 4.400197 2.890653 4.518228 4.624040 5.882335 8.060896 6.835566 2.527064 2.980946 2.400943 4.349427 0.000000 4.011624 4.630595 2.481401 5.360286 3.400745 3.239448 2.188149 2.228149 2.616323 1.103394 3.151251 4.718210 4.076112 4.641519 3.305084 4.337501 6.528285 5.699011 2.728146 2.405911 3.007361 3.666744 1.793379 0.000000 4.532427 7.911331 5.428070 8.638227 2.192441 3.018378 3.581661 4.373075 3.973071 4.652934 3.687652 1.105946 2.634366 3.145955 6.210197 7.590886 9.979917 8.720757 3.963606 5.232113 4.614668 3.685705 5.054486 5.561588 0.000000 3.366445 6.351335 4.083385 7.138958 2.237804 2.793350 2.988278 4.202274 2.709474 4.293255 2.637648 1.103907 3.487136 3.370560 4.808607 6.074935 8.421695 7.346824 3.427688 4.852383 4.841542 2.139343 4.994759 4.928392 1.776229 0.000000 4.844018 7.155161 4.722251 7.448061 2.199570 3.556146 2.879993 4.624513 3.375281 4.292915 3.826032 1.106623 2.823721 4.329293 5.128452 6.587075 8.855944 7.312102 2.795746 5.527316 5.068727 2.866545 4.641525 5.067031 1.782416 1.787097 0.000000 5.319096 7.889855 5.245027 8.472956 2.226639 2.891341 2.833524 2.644961 4.214577 2.618123 4.173560 3.492402 1.102100 3.613208 6.074705 7.485008 9.821809 8.471910 3.206839 3.714792 2.244546 4.773305 2.226307 3.696877 3.690592 4.398193 3.828398 0.000000 5.332793 8.617984 5.941396 9.325288 2.194759 2.932820 3.559331 3.527204 4.630580 3.905041 4.300192 2.737758 1.106239 3.066265 6.833009 8.273747 10.692985 9.355747 3.982050 4.552542 3.206536 4.877199 3.853803 5.000211 2.408711 3.710172 3.213996 1.784836 0.000000 5.797177 8.171094 5.506617 8.443447 2.185966 3.572774 2.933541 3.922426 4.298428 3.549826 4.589336 2.708045 1.106898 4.326859 6.058546 7.583047 9.878506 8.230690 2.850428 5.022637 3.847916 4.448238 3.290071 4.574243 2.894822 3.780345 2.581752 1.782163 1.783226 0.000000 2.791566 7.182155 5.155199 8.831785 3.612713 2.171159 4.456796 2.914538 4.276390 4.343951 2.797080 4.212330 4.310821 1.104830 6.560074 7.478455 9.859193 9.496482 5.522021 2.885172 3.108383 4.805320 5.061437 4.902657 4.168480 4.135086 5.298425 4.474346 4.122680 5.361906 0.000000 4.070860 8.185140 5.789866 9.503291 3.022902 2.183291 4.248179 2.861858 4.664387 4.157579 3.535731 3.717166 3.084916 1.105399 7.066295 8.234368 10.684984 9.926642 5.165334 3.376202 2.554629 5.144045 4.538312 5.026921 3.412603 4.097151 4.705331 3.245767 2.608285 4.141981 1.790956 0.000000 3.226351 7.622846 5.375375 8.994380 2.953124 2.187733 4.218059 3.582355 4.148800 4.659240 2.921937 2.950836 3.649809 1.105381 6.602863 7.714169 10.149982 9.472305 5.116155 4.007528 3.791269 4.302429 5.309806 5.420362 2.619081 2.910943 4.043344 4.227298 3.263660 4.532592 1.777848 1.792483 0.000000 2.601848 2.176758 1.031543 3.830519 4.441829 3.947324 3.438924 3.987097 2.113883 3.666667 2.597322 4.992303 5.822550 5.115600 2.080014 2.445527 4.781841 4.764548 4.017197 3.724488 5.087845 2.689664 4.699160 3.117471 5.930751 4.494457 5.429462 5.953935 6.553943 6.329033 5.078732 6.014189 5.488979 0.000000 5.059069 3.226589 2.127015 2.731051 4.793248 5.172043 3.265021 4.914775 2.955424 3.649590 4.381482 5.388465 5.776997 6.665299 1.110392 2.186442 4.141138 2.730514 2.974552 5.115495 5.832934 3.282666 4.173808 3.044796 6.479354 5.291538 5.271285 5.821133 6.794731 5.815070 7.015413 7.303287 7.065403 2.927014 0.000000 4.567700 3.106710 2.149793 2.837197 4.705463 5.122305 3.497487 5.397467 2.638648 4.435445 4.055546 4.796042 5.952632 6.478077 1.122809 2.172748 4.223396 2.975595 3.286153 5.636858 6.403301 2.355422 5.160021 4.097846 5.887569 4.404721 4.645980 6.304455 6.834182 5.975169 6.850227 7.277270 6.608837 2.741932 1.785871 0.000000 6.866824 2.282070 4.791535 2.096620 8.559015 8.342250 7.230055 8.133486 6.158803 7.383373 7.019770 8.951980 9.828398 9.556608 4.038839 2.499684 1.100406 3.417048 7.282109 7.769185 9.173446 6.331553 8.131026 6.476224 9.995184 8.403233 9.038380 9.876775 10.714305 10.070826 9.457772 10.438231 9.885625 4.441195 4.484889 4.510819 0.000000 8.068609 3.572892 5.547360 2.131161 9.139711 9.146802 7.667700 8.776685 6.891664 7.763525 7.984104 9.611822 10.242985 10.497145 4.498917 3.203619 1.107049 2.765413 7.497491 8.529323 9.747095 7.085568 8.312838 6.824639 10.700916 9.219922 9.536782 10.211894 11.225899 10.340195 10.519585 11.281631 10.887976 5.493082 4.526049 4.961913 1.801424 0.000000 7.895764 3.532562 5.624553 2.132821 9.165402 9.222107 7.824775 9.159685 6.831649 8.234919 7.915312 9.353628 10.408325 10.499749 4.513661 3.196358 1.106868 2.813342 7.651063 8.971931 10.203979 6.759354 8.909097 7.426483 10.422889 8.808410 9.241519 10.564256 11.325964 10.474716 10.546824 11.383456 10.713823 5.491405 4.851730 4.615466 1.799965 1.799004 0.000000 7.758656 4.267697 4.836553 2.142779 7.695835 8.137501 6.175324 7.789932 5.850395 6.458451 7.259676 8.144772 8.568011 9.623576 3.491000 3.154495 2.923437 1.108763 5.665635 7.882485 8.661150 5.960526 6.773572 5.717948 9.246427 7.994553 7.827454 8.565014 9.622536 8.425636 9.924367 10.267520 9.993774 5.299354 2.967499 3.745105 3.850460 2.761889 3.402711 0.000000 6.720620 3.946186 3.942452 2.133538 6.499303 7.083574 5.107245 7.052183 4.680065 5.782181 6.167406 6.695486 7.478732 8.531657 2.496051 2.686654 3.427565 1.099936 4.545783 7.286872 7.971073 4.530106 6.215975 5.259242 7.792242 6.480638 6.310693 7.679540 8.476962 7.289656 8.929362 9.226913 8.748382 4.518167 2.221717 2.267579 4.216595 3.818198 3.706264 1.793946 0.000000 7.979659 4.377487 5.292975 2.112717 8.203578 8.674974 6.817339 8.629992 6.216664 7.416005 7.615661 8.337104 9.240062 10.087794 3.858575 3.327689 2.653808 1.105907 6.315193 8.736391 9.587250 6.029464 7.880452 6.774623 9.428629 8.007330 7.964506 9.432427 10.226486 9.065747 10.391301 10.845968 10.280705 5.623893 3.769860 3.679351 3.684880 2.924251 2.520557 1.792474 1.780034 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H24N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.262695"
                                 y3="2.385852"
                                 z3="-0.661742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.209307"
                                 y3="1.649429"
                                 z3="0.120139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.810912"
                                 y3="0.423997"
                                 z3="0.138118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.457515"
                                 y3="-0.310141"
                                 z3="-0.05494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.71211"
                                 y3="-0.908501"
                                 z3="-0.346462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.812401"
                                 y3="0.591776"
                                 z3="0.147076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.263163"
                                 y3="-1.117426"
                                 z3="0.239058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.46175"
                                 y3="0.444055"
                                 z3="1.685217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.45848"
                                 y3="0.033137"
                                 z3="-0.457417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.411775"
                                 y3="-0.720733"
                                 z3="1.735307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.50034"
                                 y3="1.183666"
                                 z3="-0.39621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.825387"
                                 y3="-1.053645"
                                 z3="-1.887198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.762691"
                                 y3="-1.851451"
                                 z3="0.284003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.066177"
                                 y3="1.406572"
                                 z3="-0.153491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.954425"
                                 y3="-0.432568"
                                 z3="-0.152953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.256755"
                                 y3="0.385218"
                                 z3="-0.012996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.721039"
                                 y3="0.427641"
                                 z3="0.118839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.570376"
                                 y3="-1.767688"
                                 z3="-0.210443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.839416"
                                 y3="-2.122136"
                                 z3="0.066865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.070843"
                                 y3="1.388882"
                                 z3="2.101657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.387876"
                                 y3="0.19862"
                                 z3="2.236487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.333503"
                                 y3="-0.242026"
                                 z3="-1.536438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.763447"
                                 y3="-1.565574"
                                 z3="2.352135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.438436"
                                 y3="-0.378333"
                                 z3="2.126269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.88397"
                                 y3="-0.977364"
                                 z3="-2.198163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.268008"
                                 y3="-0.284001"
                                 z3="-2.44897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.456924"
                                 y3="-2.045235"
                                 z3="-2.212158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.74938"
                                 y3="-1.846863"
                                 z3="1.386014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.781863"
                                 y3="-1.572985"
                                 z3="-0.043884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.581574"
                                 y3="-2.891767"
                                 z3="-0.047905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.927411"
                                 y3="2.454642"
                                 z3="0.167354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.945723"
                                 y3="0.996139"
                                 z3="0.375518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.288551"
                                 y3="1.424797"
                                 z3="-1.23612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.044873"
                                 y3="1.425722"
                                 z3="0.061371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.983252"
                                 y3="-1.306703"
                                 z3="0.531171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.915994"
                                 y3="-0.850855"
                                 z3="-1.194231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.480368"
                                 y3="1.48969"
                                 z3="0.27702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.278507"
                                 y3="0.042838"
                                 z3="0.994461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.359187"
                                 y3="0.327697"
                                 z3="-0.780013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.78219"
                                 y3="-2.266411"
                                 z3="0.756907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.651347"
                                 y3="-2.198704"
                                 z3="-0.634083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.399396"
                                 y3="-1.999634"
                                 z3="-0.904674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.16199999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N2O2/c1-13(2)9-6-7-14(13,3)12(18)11(9)15-8-10(17)16(4)5/h9,11,15H,6-8H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,17,18,10,8,15,7,16,9,11,5,6,3,4,2,1/E:(1,2)(4,5)/CRV:10.3,12.3,17.1,18.1/rA:42O1O1NNCCCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s7s8;s1s6s9;s5;s5;s6;s3;s2s4s15;s4;s4;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s15;s15;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">0.9200511 0.1941094 0.1804492</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= 12246 NPrTT= 61176 LenC2= 10905 LenP2D= 35070.</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= 228 RedAO= T EigKep= 1.44D-03 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 223 223 223 223 223 MxSgAt= 42 MxSgA2= 42.</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">-806.326690590712</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.232368205208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.094322385504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.601753776076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.369385570868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.504298815437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.097454960639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.717502853323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213204037886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.765059583336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047556730013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766168694112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001109110776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766836380384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000667686272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766849766037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013385653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766943242318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093476281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766943308125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766943632674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000324549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766943732679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766943804160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766943805307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766943805380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766943805408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.766943805417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-806.766943805</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.026978551107e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.710411849111e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.685426508190e+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=346956757.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177706 IEndB=      177706 NGot=   939524096 MDV=   598571720</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571720 LenY=   598519295</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=  26106 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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 939523444 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=346791283.</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= 26106 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.10D+02 5.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.03D+02 1.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 2.65D-01 3.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 9.36D-05 6.18D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 6.25D-09 8.15D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 4.47D-13 4.38D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 3.35D-16 1.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 570 with 129 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 166.08 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">203.132 5.420 160.588 -0.427 0.304 134.505</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">278.627 13.658 310.532 2.897 -1.148 227.204</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">PT3441.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 09:45:02 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.75256 -18.73148 -14.03929 -13.97387 -9.99946 -9.97677 -9.94372 -9.93474 -9.92843 -9.92589 -9.91657 -9.91244 -9.90019 -9.89541 -9.88546 -9.88423 -9.88412 -9.87936 -0.94828 -0.94641 -0.85823 -0.82852 -0.79193 -0.69101 -0.68709 -0.67138 -0.66306 -0.64840 -0.61330 -0.60180 -0.59534 -0.55220 -0.52031 -0.49693 -0.47797 -0.47628 -0.44001 -0.43786 -0.43356 -0.42683 -0.42064 -0.41068 -0.40042 -0.39418 -0.38023 -0.37515 -0.36863 -0.36101 -0.35727 -0.35252 -0.34866 -0.34485 -0.34060 -0.33543 -0.33346 -0.32838 -0.31846 -0.31419 -0.31081 -0.29648 -0.29462 -0.28619 -0.27932 -0.26503 -0.25378 -0.20807 -0.20684 -0.18965 -0.16522</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.05939 -0.02046 0.06516 0.07054 0.07491 0.08048 0.09102 0.09334 0.09451 0.09967 0.10738 0.11452 0.11551 0.12015 0.13154 0.13248 0.13448 0.13659 0.14241 0.14574 0.15060 0.15749 0.16292 0.16560 0.17033 0.17590 0.17873 0.18086 0.18453 0.18861 0.19503 0.19840 0.20190 0.21052 0.21963 0.22470 0.22590 0.23054 0.24066 0.24592 0.25045 0.25669 0.26201 0.27475 0.28110 0.28456 0.28573 0.29422 0.30068 0.30468 0.30776 0.31711 0.32281 0.33054 0.34002 0.34734 0.35821 0.36615 0.36965 0.38024 0.39254 0.39651 0.40302 0.41588 0.41800 0.43286 0.43439 0.44966 0.45542 0.46407 0.47861 0.48412 0.50148 0.50592 0.51156 0.51914 0.53808 0.54729 0.56105 0.56946 0.57209 0.59385 0.60472 0.60726 0.62728 0.65028 0.66523 0.67164 0.70008 0.73239 0.76361 0.77824 0.80638 0.81786 0.83050 0.84127 0.86298 0.86903 0.88208 0.88586 0.89645 0.91871 0.93856 0.94481 0.96657 0.97956 0.99852 1.00906 1.01404 1.03289 1.04849 1.05246 1.06070 1.07771 1.08801 1.08977 1.10618 1.11480 1.12521 1.13783 1.14592 1.16452 1.17288 1.17833 1.18629 1.20846 1.22852 1.23644 1.24605 1.26559 1.27945 1.29004 1.32681 1.34180 1.39534 1.42520 1.44131 1.50081 1.62463 1.67287 1.75695 22.41015 22.45163 22.51914 22.56487 22.57716 22.59773 22.62281 22.63833 22.64128 22.66143 22.69078 22.69192 22.71185 22.72740 31.48768 31.57340 41.55223 41.57236</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.176594 -0.293650 -0.399969 -0.120939 0.354416 0.258471 -0.239956 -0.547078 -0.186618 -0.479223 -0.008846 -0.785303 -0.787364 -0.814535 -0.460160 0.230063 -0.615659 -0.632715 0.241476 0.246633 0.241707 0.258260 0.224877 0.251281 0.216908 0.234571 0.216172 0.237449 0.215492 0.214673 0.242405 0.209997 0.225230 0.336875 0.232095 0.201823 0.285660 0.222800 0.224759 0.237292 0.256309 0.230914</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 N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.176594 -0.293650 -0.063094 -0.120939 0.354416 0.258471 0.001520 -0.058738 0.071642 -0.003066 -0.008846 -0.117652 -0.119750 -0.136902 -0.026241 0.230063 0.117560 0.091800</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">-5.78745327e-01 -2.54402632e+00 -8.04762124e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.03132209e+02 5.42025889e+00 1.60588059e+02 -4.26629710e-01 3.04323106e-01 1.34505328e+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">-5.0360 -0.0007 -0.0001 0.0006 5.8975 13.6772 27.6998 31.8326 49.5749</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">26.9431 31.7400 49.2395 55.1077 80.9241 119.9684 137.1879 149.9010 157.2399 168.7099 184.1853 186.4092 208.1656 214.5743 233.1664 238.0142 243.7890 270.2575 294.2823 312.1609 333.1066 375.2796 383.2296 393.7406 452.3011 472.4405 515.7508 530.9708 556.4663 560.5513 563.4501 596.0990 620.0273 662.7283 704.9565 718.4075 793.8762 807.3169 832.6050 856.0410 862.3702 904.0590 939.0525 944.4889 948.1571 954.8683 982.5781 992.3333 1003.4453 1021.4471 1032.4373 1054.0507 1073.1337 1091.7891 1096.8661 1113.1759 1135.7184 1141.0506 1152.7501 1158.2244 1177.3197 1182.2647 1205.0838 1215.3708 1224.1408 1229.1606 1240.4371 1248.9401 1267.0788 1286.4280 1298.3529 1303.0594 1312.6002 1337.6760 1382.6991 1387.3705 1388.1996 1402.5555 1411.4072 1439.1735 1445.8799 1454.3655 1461.0875 1467.7828 1470.2853 1472.8502 1474.1094 1477.9835 1481.5122 1484.5125 1488.9986 1490.4890 1498.9850 1505.0694 1603.3997 1658.7874 2820.4436 2841.5471 2951.8273 2961.7372 2969.6194 2974.9725 2978.3098 2981.6001 3001.5119 3017.0353 3039.8058 3044.1141 3044.8752 3057.2006 3060.0034 3063.1757 3073.5876 3076.0668 3077.3049 3083.4214 3093.8072 3116.0993 3118.9502 3420.6270</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">2.7540 3.6710 3.0437 1.6233 3.5801 3.8840 1.2466 1.7486 1.5545 2.1919 1.6052 2.0105 1.8793 1.5406 2.2938 2.6586 2.2932 2.7316 2.6219 2.4601 3.0524 2.7233 2.4788 2.8194 3.5771 3.3911 3.4935 4.5469 3.3501 4.0443 3.3663 3.0216 3.9354 1.6609 3.5131 2.2661 3.2172 3.0475 2.0643 2.1436 2.6638 2.8139 1.8801 1.4733 2.0146 2.7893 1.5230 1.9432 1.5460 2.4188 2.3693 1.3727 1.2364 1.2388 1.6837 2.2978 2.0708 1.4294 2.1964 2.1366 2.1768 1.9560 1.3895 1.8166 2.0279 1.4716 2.2986 3.5318 2.2454 1.7399 1.5185 1.4579 2.3747 1.6011 1.2083 1.4216 1.9699 1.1957 1.1727 1.4628 1.1566 1.0684 1.0632 1.0495 1.0591 1.0657 1.0571 1.0738 1.0560 1.0797 1.0523 1.0596 1.0588 1.2071 5.8100 11.5651 1.0718 1.0780 1.0836 1.0404 1.0368 1.0368 1.0372 1.0360 1.0602 1.0623 1.0973 1.1017 1.0882 1.0990 1.1030 1.0979 1.0988 1.0984 1.0989 1.1041 1.0969 1.0957 1.0973 1.0746</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0012 0.0022 0.0043 0.0029 0.0138 0.0329 0.0138 0.0231 0.0226 0.0368 0.0321 0.0412 0.0480 0.0418 0.0735 0.0887 0.0803 0.1176 0.1338 0.1412 0.1996 0.2260 0.2145 0.2575 0.4312 0.4459 0.5475 0.7553 0.6112 0.7487 0.6297 0.6326 0.8914 0.4298 1.0287 0.6891 1.1946 1.1703 0.8432 0.9255 1.1672 1.3550 0.9768 0.7743 1.0671 1.4984 0.8663 1.1274 0.9172 1.4869 1.4880 0.8986 0.8389 0.8700 1.1935 1.6776 1.5737 1.0965 1.7196 1.6887 1.7777 1.6109 1.1889 1.5810 1.7905 1.3099 2.0838 3.2459 2.1239 1.6965 1.5082 1.4585 2.4105 1.6880 1.3610 1.6122 2.2366 1.3858 1.3764 1.7851 1.4246 1.3315 1.3373 1.3321 1.3489 1.3621 1.3535 1.3821 1.3656 1.4019 1.3747 1.3869 1.4016 1.6110 8.8005 18.7492 5.0233 5.1282 5.5630 5.3772 5.3870 5.4065 5.4208 5.4265 5.6277 5.6971 5.9742 6.0150 5.9442 6.0518 6.0851 6.0697 6.1159 6.1236 6.1311 6.1849 6.1857 6.2684 6.2892 7.4080</array>
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                        x3="4.871554"
                        y3="2.300091"
                        z3="0.563284"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.695703"
                        y3="2.222323"
                        z3="-0.789331"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.432022"
                        y3="2.000761"
                        z3="-1.112795"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.16199999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24N2O2/c1-13(2)9-6-7-14(13,3)12(18)11(9)15-8-10(17)16(4)5/h9,11,15H,6-8H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,17,18,10,8,15,7,16,9,11,5,6,3,4,2,1/E:(1,2)(4,5)/CRV:10.3,12.3,17.1,18.1/rA:42O1O1NNCCCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s7s8;s1s6s9;s5;s5;s6;s3;s2s4s15;s4;s4;s7;s8;s8;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s3;s15;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
