<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000198582</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="1.85316"
                        y3="-2.05186"
                        z3="2.21955"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.9632"
                        y3="1.24923"
                        z3="-0.55221"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.79191"
                        y3="1.59685"
                        z3="-0.05831"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.07093"
                        y3="0.52825"
                        z3="0.28571"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.53096"
                        y3="-0.46439"
                        z3="1.16746"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.89868"
                        y3="0.05032"
                        z3="1.68696"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.39722"
                        y3="1.9900"
                        z3="0.21961"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.06965"
                        y3="-0.31731"
                        z3="-0.45055"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.73943"
                        y3="-0.95249"
                        z3="1.71399"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.17708"
                        y3="2.8203"
                        z3="0.61348"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.86762"
                        y3="-0.15924"
                        z3="-1.95732"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.7012"
                        y3="-1.15404"
                        z3="1.09736"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.82885"
                        y3="-0.51626"
                        z3="0.50889"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.84534"
                        y3="-2.46428"
                        z3="1.61592"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.05831"
                        y3="-1.21024"
                        z3="0.45273"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.06567"
                        y3="-3.11613"
                        z3="1.54765"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.18349"
                        y3="-2.49256"
                        z3="0.9629"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.75372"
                        y3="0.84457"
                        z3="-0.03619"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.03222"
                        y3="2.57866"
                        z3="-1.16326"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.44193"
                        y3="2.5316"
                        z3="-2.55665"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.66096"
                        y3="0.88984"
                        z3="2.38029"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.79688"
                        y3="-0.45007"
                        z3="2.11544"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.27309"
                        y3="2.26498"
                        z3="0.84533"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.67244"
                        y3="2.22402"
                        z3="-0.83502"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.1196"
                        y3="-0.08052"
                        z3="-0.17466"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.8969"
                        y3="-1.38251"
                        z3="-0.17117"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.94992"
                        y3="2.75532"
                        z3="1.68239"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.27231"
                        y3="2.48512"
                        z3="0.07484"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.32474"
                        y3="3.87714"
                        z3="0.36884"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.45841"
                        y3="-0.89681"
                        z3="-2.51075"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.15444"
                        y3="0.83713"
                        z3="-2.31165"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.81182"
                        y3="-0.30361"
                        z3="-2.2284"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.58403"
                        y3="0.46151"
                        z3="0.6714"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.01957"
                        y3="-2.96356"
                        z3="2.07243"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.91925"
                        y3="-0.71135"
                        z3="-0.00521"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.16292"
                        y3="-4.12617"
                        z3="1.95086"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.13452"
                        y3="-3.01679"
                        z3="0.91455"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.12441"
                        y3="2.74858"
                        z3="-1.15501"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.51403"
                        y3="3.2977"
                        z3="-0.50406"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.61819"
                        y3="3.46691"
                        z3="-3.1001"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.35391"
                        y3="2.36857"
                        z3="-2.52057"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.87045"
                        y3="1.71258"
                        z3="-3.14893"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <formula concise="C 15 H 22 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.1720999999999</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/C15H22N2O3/c1-4-17(5-2)11-14(18)16-13-10-8-7-9-12(13)15(19)20-6-3/h7-10,16H,4-6,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,20,7,8,19,17,16,15,14,6,13,12,9,18,5,4,1,3,2/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42O1OO1NNCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s7;s8;s5;s12;s12;s13;s14;s15s16;s2s3s13;s2;s19;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s5;s14;s15;s16;s17;s19;s19;s20;s20;s20;/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-12693.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=000198582.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000198582</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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">9 18 19 18 6 7 8 9 12 33 9 21 22 10 23 24 11 25 26 27 28 29 30 31 32 13 14 15 18 16 34 17 35 17 36 37 20 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2154 1.3758 1.4648 1.2213 1.4905 1.4992 1.5015 1.4133 1.4138 1.0517 1.533 1.1145 1.1139 1.5275 1.111 1.1148 1.5284 1.1111 1.1147 1.0947 1.105 1.0948 1.0951 1.0957 1.0996 1.4229 1.4165 1.4129 1.4679 1.3852 1.0981 1.3857 1.0954 1.4072 1.0919 1.087 1.514 1.1054 1.1046 1.096 1.1008 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">18 6 6 7 9 9 12 4 4 4 9 9 21 4 4 4 10 10 23 4 4 4 11 11 25 1 1 5 7 7 7 27 27 28 8 8 8 30 30 31 5 5 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 3 2 2 2 20 20 38 19 19 19 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">19 7 8 8 12 33 33 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 5 6 6 27 28 29 28 29 29 30 31 32 31 32 32 13 14 14 15 18 18 16 34 34 17 35 35 17 36 36 16 37 37 3 13 13 20 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">117.6999 112.287 110.9337 112.5009 126.5798 116.3138 116.7458 108.2832 111.5908 114.3614 108.6928 108.0064 105.7289 110.1679 112.8356 107.4649 110.4857 109.0887 106.6323 109.7087 112.7533 108.1896 110.3433 108.9911 106.7296 123.5922 121.8885 114.4478 112.6599 111.3128 111.0614 106.7414 107.6668 107.1164 110.9301 112.2247 110.8781 107.9264 107.7571 106.9185 119.5082 121.4507 119.0364 119.0705 121.9081 119.0208 120.4574 119.5136 120.0289 121.2302 118.4796 120.2902 120.7808 119.7077 119.5115 119.4242 120.5921 119.9837 120.2889 111.5286 128.178 109.7155 100.5425 108.6481 113.3839 112.7416 111.04 111.5375 111.0887 111.5634 107.5541 107.8408 107.0387</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">19 19 18 18 18 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 33 33 9 9 33 33 4 4 21 21 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 14 14 5 5 13 13 12 12 18 18 12 12 15 15 12 12 34 34 13 13 35 35 14 14 36 36 2 2 2 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">18 18 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">3 13 20 38 39 9 21 22 9 21 22 10 23 24 10 23 24 11 25 26 11 25 26 1 6 1 6 13 14 13 14 1 5 1 5 1 5 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 18 15 18 16 34 16 34 17 35 17 35 2 3 2 3 17 36 17 36 16 37 16 37 15 37 15 37 40 41 42 40 41 42 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">2.2005 -178.5163 78.6858 -161.6091 -44.9793 141.1443 21.5567 -98.3926 -92.0135 148.3989 28.4497 -70.4124 53.5884 170.8508 163.5916 -72.4077 44.8547 159.6087 -76.9777 40.8214 -73.667 49.7466 167.5458 -1.1088 -178.0814 -173.95 9.0774 -179.8476 0.9447 -7.0335 173.7588 128.7443 -54.2256 -109.8626 67.1674 4.3985 -178.5715 71.2168 -48.647 -167.9073 -54.1331 -173.997 66.7428 -171.045 69.0912 -50.169 -169.8094 69.3762 -50.1162 65.3721 -55.4423 -174.9347 -51.5178 -172.3323 68.1754 -179.5286 0.1823 -0.3017 179.4092 179.3824 -0.7437 0.171 -179.955 0.2288 -179.8083 -179.4906 0.4724 179.953 -0.8344 -0.3359 178.8767 0.0409 179.9741 -179.8324 0.1008 -0.0181 179.9757 -179.9804 0.0134 -0.1193 179.8868 179.9474 -0.0465 171.1082 -68.9103 50.436 59.5957 179.5772 -61.0766 -67.6595 52.322 171.6683</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">217</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= 13530 NPrTT= 68382 LenC2= 12019 LenP2D= 37713.</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= 244 RedAO= T EigKep= 5.72D-04 NBF= 244</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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 13 out of a maximum of 217</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">0.00118 0.00346 0.00392 0.00408 0.00420 0.00566 0.00696 0.00873 0.01186 0.01494 0.01569 0.01629 0.01712 0.01776 0.01943 0.02021 0.02029 0.02093 0.02129 0.02137 0.02196 0.02280 0.03408 0.03722 0.04042 0.04220 0.04754 0.05076 0.05346 0.05446 0.05487 0.05512 0.05634 0.05669 0.05690 0.05700 0.05835 0.06198 0.06301 0.09207 0.09416 0.09790 0.11641 0.12554 0.12844 0.13304 0.13778 0.14673 0.15641 0.15912 0.15987 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16008 0.16022 0.16056 0.16107 0.18831 0.19005 0.21747 0.22003 0.22022 0.22120 0.22548 0.23241 0.23795 0.24441 0.24570 0.24847 0.25086 0.25702 0.28185 0.28313 0.29597 0.29710 0.30724 0.30974 0.31909 0.32110 0.32151 0.32344 0.32455 0.32566 0.32747 0.32975 0.33093 0.33188 0.33417 0.33580 0.33702 0.33900 0.33917 0.34088 0.34104 0.34182 0.34209 0.34237 0.34278 0.34590 0.34953 0.35186 0.36255 0.37098 0.38836 0.40507 0.40939 0.42800 0.43015 0.44416 0.46536 0.47020 0.47744 0.51333 0.77387 0.79477 0.96162</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.31032822D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00171432 0.00000119 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000062 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="207">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="207">2.39662 2.63843 2.82352 2.39689 2.78736 2.81105 2.81740 2.62813 2.66365 1.97500 2.92058 2.09064 2.10284 2.91167 2.11273 2.08535 2.91106 2.11405 2.09180 2.08950 2.08573 2.08994 2.08920 2.08790 2.08569 2.72684 2.69561 2.68955 2.79995 2.65671 2.06267 2.65290 2.06496 2.67737 2.07102 2.06843 2.89418 2.08206 2.08604 2.08997 2.08420 2.08553 2.03422 1.99758 1.95506 2.00495 2.23929 1.97871 2.06518 1.97812 1.91723 1.98571 1.85536 1.86256 1.85637 1.96306 1.94359 1.87652 1.92284 1.89235 1.86130 1.98066 1.94020 1.86377 1.92100 1.89434 1.85833 2.20757 2.10758 1.96742 1.95700 1.91643 1.92577 1.88654 1.87449 1.90218 1.91727 1.96184 1.91896 1.87330 1.90348 1.88759 2.09931 2.11430 2.06958 2.08322 2.12008 2.07988 2.10480 2.06387 2.11452 2.11866 2.05760 2.10692 2.11259 2.07603 2.09456 2.07751 2.10000 2.10567 2.11924 1.96993 2.19401 1.93427 1.80469 1.89627 1.95544 1.94314 1.92466 1.91386 1.93473 1.93585 1.88801 1.88878 1.90139 0.02607 -3.11891 1.49470 -2.69024 -0.64554 2.45778 0.38540 -1.69322 -1.50368 2.70713 0.62850 -1.27803 0.89014 2.92317 2.70717 -1.40784 0.62519 2.80094 -1.30574 0.71446 -1.16416 1.01235 3.03255 0.01356 -3.09029 -3.12383 0.05551 3.11718 -0.02299 -0.02880 3.11422 2.84389 -0.33302 -1.33158 1.77470 0.64453 -2.53237 1.08660 -1.01092 -3.10794 -1.09299 3.09267 0.99565 -3.12385 1.06181 -1.03521 -2.98900 1.20965 -0.89413 1.10735 -0.97718 -3.08096 -0.92006 -3.00460 1.17481 3.14127 -0.00041 -0.00172 3.13979 -3.14102 0.00230 0.00198 -3.13789 0.00030 3.14134 -3.14121 -0.00017 -3.12103 0.01700 0.02047 -3.12468 -0.00081 3.14135 3.13901 -0.00202 0.00089 -3.14117 -3.14014 0.00099 -0.00064 3.14142 3.14038 -0.00075 3.04773 -1.15201 0.96264 1.04184 3.12529 -1.04325 -1.12267 0.96077 3.07542</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="207">-0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00004 -0.00007 0.00008 -0.00001 -0.00004 -0.00006 0.00001 -0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00006 0.00001 0.00003 0.00004 -0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00008 -0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="207">-0.00006 -0.00006 -0.00004 0.00000 0.00006 0.00008 -0.00015 0.00020 -0.00001 -0.00005 -0.00017 0.00003 -0.00011 0.00006 0.00001 -0.00001 -0.00002 0.00002 0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00007 0.00003 -0.00001 -0.00007 -0.00002 -0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00012 -0.00015 -0.00020 -0.00016 0.00002 -0.00001 -0.00001 -0.00014 0.00016 -0.00008 0.00015 -0.00016 0.00009 0.00016 0.00004 0.00005 0.00000 -0.00023 -0.00004 -0.00008 0.00003 -0.00004 0.00005 -0.00001 0.00005 0.00017 -0.00020 0.00002 0.00013 -0.00003 -0.00008 0.00015 -0.00001 -0.00016 -0.00007 0.00000 -0.00001 0.00003 0.00008 -0.00002 0.00004 0.00002 -0.00007 0.00001 0.00020 -0.00022 0.00003 0.00002 -0.00005 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00002 0.00004 -0.00003 -0.00012 0.00015 0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00005 -0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00007 -0.00011 -0.00058 -0.00060 -0.00057 0.00124 0.00103 0.00086 0.00066 0.00045 0.00027 0.00003 0.00018 0.00018 0.00065 0.00079 0.00080 -0.00064 -0.00061 -0.00056 -0.00122 -0.00119 -0.00114 -0.00005 0.00007 0.00002 0.00014 0.00039 0.00043 0.00032 0.00036 0.00039 0.00029 0.00061 0.00050 0.00071 0.00061 0.00135 0.00110 0.00138 0.00119 0.00094 0.00121 0.00137 0.00112 0.00139 0.00013 0.00014 0.00017 0.00011 0.00012 0.00015 0.00003 0.00004 0.00007 0.00010 -0.00001 0.00006 -0.00005 -0.00009 -0.00035 -0.00005 -0.00031 -0.00001 -0.00008 0.00010 0.00003 -0.00046 -0.00050 -0.00057 -0.00060 -0.00002 -0.00004 0.00025 0.00023 -0.00006 -0.00007 0.00001 0.00001 0.00008 0.00008 0.00010 0.00010 -0.00023 -0.00021 -0.00020 -0.00020 -0.00018 -0.00017 -0.00026 -0.00024 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="207">2.39655 2.63837 2.82347 2.39689 2.78741 2.81114 2.81725 2.62832 2.66363 1.97495 2.92040 2.09067 2.10272 2.91172 2.11274 2.08534 2.91104 2.11407 2.09184 2.08947 2.08572 2.08993 2.08922 2.08792 2.08569 2.72692 2.69564 2.68954 2.79988 2.65670 2.06266 2.65287 2.06498 2.67739 2.07102 2.06843 2.89414 2.08206 2.08605 2.08997 2.08420 2.08553 2.03410 1.99743 1.95486 2.00479 2.23931 1.97871 2.06517 1.97798 1.91738 1.98563 1.85551 1.86240 1.85646 1.96322 1.94363 1.87657 1.92284 1.89212 1.86126 1.98057 1.94024 1.86373 1.92105 1.89434 1.85838 2.20774 2.10739 1.96744 1.95713 1.91640 1.92569 1.88669 1.87448 1.90202 1.91719 1.96184 1.91895 1.87333 1.90356 1.88758 2.09935 2.11432 2.06951 2.08324 2.12028 2.07967 2.10484 2.06388 2.11447 2.11869 2.05759 2.10690 2.11261 2.07601 2.09456 2.07748 2.09998 2.10572 2.11921 1.96981 2.19416 1.93428 1.80467 1.89624 1.95544 1.94314 1.92471 1.91385 1.93478 1.93583 1.88801 1.88877 1.90138 0.02599 -3.11903 1.49413 -2.69084 -0.64611 2.45902 0.38643 -1.69237 -1.50302 2.70757 0.62877 -1.27800 0.89032 2.92335 2.70782 -1.40705 0.62598 2.80030 -1.30635 0.71390 -1.16538 1.01116 3.03141 0.01350 -3.09022 -3.12381 0.05565 3.11757 -0.02255 -0.02848 3.11458 2.84428 -0.33273 -1.33097 1.77520 0.64524 -2.53177 1.08795 -1.00982 -3.10657 -1.09181 3.09360 0.99686 -3.12248 1.06293 -1.03382 -2.98887 1.20979 -0.89396 1.10747 -0.97706 -3.08080 -0.92003 -3.00456 1.17488 3.14137 -0.00042 -0.00165 3.13974 -3.14111 0.00195 0.00193 -3.13820 0.00029 3.14126 -3.14111 -0.00014 -3.12149 0.01651 0.01991 -3.12528 -0.00083 3.14131 3.13925 -0.00179 0.00083 -3.14124 -3.14013 0.00099 -0.00057 3.14150 3.14047 -0.00064 3.04750 -1.15222 0.96244 1.04164 3.12510 -1.04343 -1.12293 0.96053 3.07519</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000080 0.000018 0.008789 0.001714</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.061717e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">9 18 19 18 6 7 8 9 12 33 9 21 22 10 23 24 11 25 26 27 28 29 30 31 32 13 14 15 18 16 34 17 35 17 36 37 20 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2682 1.3962 1.4941 1.2684 1.475 1.4875 1.4909 1.3907 1.4095 1.0451 1.5455 1.1063 1.1128 1.5408 1.118 1.1035 1.5405 1.1187 1.1069 1.1057 1.1037 1.1059 1.1056 1.1049 1.1037 1.443 1.4265 1.4232 1.4817 1.4059 1.0915 1.4039 1.0927 1.4168 1.0959 1.0946 1.5315 1.1018 1.1039 1.106 1.1029 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">18 6 6 7 9 9 12 4 4 4 9 9 21 4 4 4 10 10 23 4 4 4 11 11 25 1 1 5 7 7 7 27 27 28 8 8 8 30 30 31 5 5 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 3 2 2 2 20 20 38 19 19 19 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">19 7 8 8 12 33 33 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 5 6 6 27 28 29 28 29 29 30 31 32 31 32 32 13 14 14 15 18 18 16 34 34 17 35 35 17 36 36 16 37 37 3 13 13 20 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">116.552 114.4531 112.0165 114.8752 128.3018 113.372 118.3259 113.3378 109.8491 113.7728 106.3042 106.7166 106.3622 112.4749 111.3594 107.5166 110.1708 108.4235 106.6446 113.4832 111.1655 106.7859 110.0653 108.5379 106.4743 126.4843 120.7557 112.7247 112.1278 109.8033 110.3386 108.091 107.4001 108.9868 109.8513 112.4049 109.9484 107.3321 109.0615 108.1511 120.2816 121.1402 118.5781 119.3598 121.4717 119.1684 120.5964 118.2508 121.1528 121.3902 117.892 120.7178 121.0427 118.948 120.0093 119.0326 120.3211 120.6462 121.4236 112.8684 125.7076 110.8252 103.4014 108.6483 112.0387 111.334 110.2748 109.6559 110.8519 110.916 108.1749 108.219 108.9418</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">19 19 18 18 18 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 12 12 33 33 9 9 33 33 4 4 21 21 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 14 14 5 5 13 13 12 12 18 18 12 12 15 15 12 12 34 34 13 13 35 35 14 14 36 36 2 2 2 38 38 38 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">18 18 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">3 13 20 38 39 9 21 22 9 21 22 10 23 24 10 23 24 11 25 26 11 25 26 1 6 1 6 13 14 13 14 1 5 1 5 1 5 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 18 15 18 16 34 16 34 17 35 17 35 2 3 2 3 17 36 17 36 16 37 16 37 15 37 15 37 40 41 42 40 41 42 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">1.4935 -178.7006 85.6401 -154.1396 -36.9867 140.8204 22.0819 -97.0146 -86.1545 155.107 36.0105 -73.2258 51.0012 167.4851 155.1096 -80.6633 35.8205 160.4819 -74.8132 40.9356 -66.7013 58.0035 173.7524 0.7767 -177.0606 -178.9824 3.1803 178.6011 -1.3171 -1.6502 178.4317 162.9428 -19.0805 -76.2938 101.6828 36.9291 -145.0943 62.2576 -57.9217 -178.0719 -62.6239 177.1968 57.0466 -178.9834 60.8373 -59.3129 -171.2573 69.3077 -51.2298 63.4468 -55.9883 -176.5257 -52.7156 -172.1507 67.3119 179.9814 -0.0237 -0.0983 179.8966 -179.9672 0.1316 0.1133 -179.788 0.0172 179.9855 -179.9779 -0.0095 -178.8218 0.9742 1.1731 -179.0309 -0.0466 179.9861 179.8518 -0.1155 0.0509 -179.976 -179.9166 0.0565 -0.0367 179.9903 179.9302 -0.0427 174.6223 -66.0052 55.1552 59.6932 179.0657 -59.7739 -64.3244 55.0481</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.85316"
                                 y3="-2.05186"
                                 z3="2.21955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.963201"
                                 y3="1.249233"
                                 z3="-0.552209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.79191"
                                 y3="1.596848"
                                 z3="-0.058309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.070931"
                                 y3="0.528247"
                                 z3="0.28571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.530959"
                                 y3="-0.46439"
                                 z3="1.16746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.898675"
                                 y3="0.050315"
                                 z3="1.686962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.397224"
                                 y3="1.990001"
                                 z3="0.219614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.069645"
                                 y3="-0.317311"
                                 z3="-0.45055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.73943"
                                 y3="-0.952488"
                                 z3="1.713992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.177078"
                                 y3="2.820301"
                                 z3="0.613484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.867616"
                                 y3="-0.159241"
                                 z3="-1.957318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.701195"
                                 y3="-1.154043"
                                 z3="1.097364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.828845"
                                 y3="-0.516259"
                                 z3="0.508891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.84534"
                                 y3="-2.464278"
                                 z3="1.61592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.058314"
                                 y3="-1.210236"
                                 z3="0.452732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.06567"
                                 y3="-3.116128"
                                 z3="1.547651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.183491"
                                 y3="-2.492561"
                                 z3="0.962898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.753717"
                                 y3="0.844565"
                                 z3="-0.036186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.032219"
                                 y3="2.578661"
                                 z3="-1.163262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.441927"
                                 y3="2.531595"
                                 z3="-2.55665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.660959"
                                 y3="0.889839"
                                 z3="2.380294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.796877"
                                 y3="-0.450068"
                                 z3="2.115443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.27309"
                                 y3="2.264982"
                                 z3="0.84533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.672439"
                                 y3="2.224019"
                                 z3="-0.835016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.119598"
                                 y3="-0.08052"
                                 z3="-0.174656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.896899"
                                 y3="-1.382508"
                                 z3="-0.171171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.949921"
                                 y3="2.755321"
                                 z3="1.682391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.27231"
                                 y3="2.485123"
                                 z3="0.074844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.324737"
                                 y3="3.877139"
                                 z3="0.368843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.45841"
                                 y3="-0.896811"
                                 z3="-2.510753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.154436"
                                 y3="0.837129"
                                 z3="-2.311652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.81182"
                                 y3="-0.303605"
                                 z3="-2.228401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.58403"
                                 y3="0.461507"
                                 z3="0.671401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.019571"
                                 y3="-2.963559"
                                 z3="2.072431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.919253"
                                 y3="-0.711345"
                                 z3="-0.005207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.162922"
                                 y3="-4.126175"
                                 z3="1.950857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.134517"
                                 y3="-3.016785"
                                 z3="0.914545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.124415"
                                 y3="2.748581"
                                 z3="-1.155014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.514029"
                                 y3="3.297704"
                                 z3="-0.504062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.618191"
                                 y3="3.466912"
                                 z3="-3.100095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.353911"
                                 y3="2.368572"
                                 z3="-2.520566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.870449"
                                 y3="1.712577"
                                 z3="-3.148934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 22 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.1720999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22N2O3/c1-4-17(5-2)11-14(18)16-13-10-8-7-9-12(13)15(19)20-6-3/h7-10,16H,4-6,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,20,7,8,19,17,16,15,14,6,13,12,9,18,5,4,1,3,2/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42O1OO1NNCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s7;s8;s5;s12;s12;s13;s14;s15s16;s2s3s13;s2;s19;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s5;s14;s15;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3831424 0.2454699 0.1707342</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.08155 -0.04314 -0.00106 0.01339 0.06156 0.08294 0.08498 0.09384 0.09852 0.10040 0.10766 0.11035 0.11324 0.12059 0.12126 0.12801 0.13837 0.14169 0.14753 0.15209 0.15591 0.15880 0.15955 0.16415 0.16816 0.17686 0.18449 0.18794 0.19263 0.19544 0.20113 0.20356 0.20917 0.20981 0.21440 0.21778 0.22354 0.22634 0.23348 0.23837 0.24492 0.25429 0.26300 0.27365 0.27537 0.28101 0.28354 0.29046 0.29355 0.29777 0.30388 0.30763 0.31859 0.31981 0.32389 0.33059 0.33689 0.34069 0.35161 0.35728 0.36140 0.36759 0.37624 0.38189 0.38596 0.39050 0.39739 0.40161 0.41696 0.41950 0.42208 0.42969 0.43339 0.44001 0.45515 0.46162 0.47174 0.47812 0.49425 0.50411 0.50793 0.52149 0.53661 0.54529 0.56008 0.56607 0.58214 0.59845 0.63392 0.64069 0.64591 0.67663 0.69788 0.70963 0.72094 0.73315 0.74936 0.77572 0.79014 0.80601 0.81109 0.82891 0.85180 0.86817 0.87782 0.89963 0.90268 0.90932 0.91617 0.92818 0.94335 0.95281 0.96178 0.97717 0.99219 1.01251 1.01676 1.03064 1.03328 1.05696 1.06291 1.07077 1.08088 1.08628 1.10108 1.10253 1.10743 1.11785 1.13347 1.13973 1.16814 1.17880 1.19742 1.22091 1.23006 1.23589 1.30250 1.30965 1.33041 1.35425 1.37292 1.39062 1.41737 1.44587 1.51365 1.52439 1.72831 1.74039 1.77813 22.29007 22.44629 22.48852 22.51186 22.51932 22.56783 22.58125 22.61553 22.62131 22.63037 22.65742 22.66794 22.68420 22.71137 22.79721 31.52715 31.53211 41.53143 41.56595 41.57504</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9742 0.6634 0.6640</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.7227 -1.2411 -7.4816 3.9742 0.6634 0.6640</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-48.6886 -9.2346 -126.7096 -56.8329 11.0008 -49.9682 -22.4724 15.6712 -45.6569 29.8640</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4774.9548 -2360.5333 -1463.5952 -143.0775 -102.4280 -122.7133 429.4529 -114.4635 534.9629 -1152.5318 -1082.9194 -646.6904 154.9137 -84.8550 -37.7120</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="1.946418"
                                 y3="-2.146504"
                                 z3="2.563937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.644044"
                                 y3="1.076672"
                                 z3="-0.90714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.36995"
                                 y3="1.226427"
                                 z3="-0.448004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
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                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 22 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.1720999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22N2O3/c1-4-17(5-2)11-14(18)16-13-10-8-7-9-12(13)15(19)20-6-3/h7-10,16H,4-6,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,20,7,8,19,17,16,15,14,6,13,12,9,18,5,4,1,3,2/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42O1OO1NNCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s7;s8;s5;s12;s12;s13;s14;s15s16;s2s3s13;s2;s19;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s5;s14;s15;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 3.697135 6.005644 4.051530 2.097931 3.037495 2.527786 3.423940 1.106932 2.857240 4.594487 2.163935 4.108321 4.851833 4.934897 6.108717 6.162538 6.681392 4.770810 6.501303 6.351013 3.608020 2.542813 3.865377 3.628375 1.783017 0.000000 4.662364 6.310530 4.299667 2.829867 3.875302 2.915858 2.209092 4.289546 3.736201 1.105714 5.013462 4.998875 5.561905 5.961119 6.862288 7.173396 7.579218 5.195462 6.571108 7.334392 2.194606 3.798920 2.578873 3.099591 4.723741 4.881261 0.000000 5.326204 4.969707 2.979737 2.760219 3.726889 3.551089 2.178191 3.980386 4.158936 1.103719 4.149714 4.692614 4.821178 5.941652 6.132801 7.024922 7.120351 4.033068 4.970994 5.687029 3.345450 4.553362 3.106077 2.497643 4.664826 4.657249 1.788500 0.000000 6.233153 6.738872 4.731202 3.468895 5.144620 4.136625 2.186706 4.647532 5.179129 1.105949 4.958942 6.271219 6.567677 7.412528 7.891471 8.585565 8.809945 5.826696 6.597995 7.221778 3.641801 4.900056 2.516355 2.496817 4.951426 5.520537 1.782444 1.798778 0.000000 6.079516 6.112698 4.392054 3.473042 4.826442 4.593763 4.150762 2.179899 5.096351 5.373992 1.105556 5.690170 5.880360 6.760289 7.063617 7.790736 7.936740 5.257458 6.098938 5.453182 5.517406 4.726349 4.704861 3.642028 2.548969 2.450221 6.082571 5.250694 6.034251 0.000000 6.319329 6.043571 4.052758 2.908207 4.894427 4.319946 2.942299 2.211612 5.168393 4.079080 1.104870 5.943382 6.077169 7.181515 7.388406 8.296391 8.400016 5.196159 5.787711 5.389136 4.969348 4.661193 3.553679 2.119719 2.539236 3.101802 4.972701 4.021197 4.532414 1.780670 0.000000 5.459553 4.477208 2.626753 2.734078 3.659205 3.993234 3.408208 2.179756 4.302321 4.224815 1.103701 4.448999 4.427627 5.718059 5.677520 6.708875 6.704927 3.597621 4.476646 4.121440 4.784211 4.540410 4.307326 2.994701 3.106570 2.546761 4.942443 3.818173 4.975307 1.799279 1.788481 0.000000 3.235287 3.908695 1.918912 2.121368 1.045124 2.448046 3.190649 2.881684 2.044420 3.336496 3.363567 2.115906 2.653360 3.401262 4.067556 4.573762 4.853430 2.528883 4.627333 5.109123 3.007852 3.405016 4.097046 3.659577 3.912098 2.813013 3.424726 2.902847 4.413421 4.192525 4.025138 2.819600 0.000000 2.126625 5.843006 5.077077 5.083426 2.683230 4.211970 6.339152 5.582134 2.676388 6.418912 6.484055 2.167983 3.449874 1.091520 3.914653 2.180732 3.451108 4.714230 7.158051 7.739518 4.608019 4.595823 6.864143 7.085522 6.329535 4.851048 5.933678 6.209004 7.497860 6.945890 7.385315 6.086493 3.720747 0.000000 6.443544 2.296568 3.945008 6.838715 4.632261 7.042002 7.740324 7.207062 5.932636 7.423093 7.021748 3.453025 2.162124 3.915724 1.092729 3.430009 2.175332 2.676740 3.697035 4.453182 7.470311 7.894263 8.756614 7.944409 8.313255 6.812964 7.455550 6.520682 8.310171 7.452148 7.727868 6.008190 4.753190 5.007132 0.000000 4.624510 6.066678 6.253936 7.279674 4.628283 6.611538 8.511076 7.691924 5.068906 8.418917 8.301483 3.445372 3.928769 2.160797 3.426304 1.095937 2.182104 5.410019 7.550332 8.187484 6.984757 7.065918 9.170990 9.149555 8.549237 6.913208 7.975858 7.980730 9.473930 8.662729 9.241493 7.687531 5.527006 2.501114 4.342143 0.000000 6.340029 4.738067 5.848784 7.989609 5.366661 7.747352 9.095251 8.362952 6.326309 8.844125 8.537884 3.957129 3.455803 3.448872 2.172647 2.187781 1.094566 4.677412 6.189848 6.862815 8.153336 8.423203 9.968330 9.517862 9.383677 7.719218 8.613533 8.124628 9.828514 8.890186 9.400859 7.675843 5.931812 4.357604 2.514626 2.522876 0.000000 8.497383 2.051698 3.728587 7.081316 6.159893 7.933596 7.358925 7.444236 7.507276 6.860839 6.648694 5.747653 4.424150 6.876910 4.573937 6.945934 5.928529 3.278978 1.101780 2.196786 8.246038 8.920590 8.472838 7.116564 8.496610 7.579105 7.345031 5.766742 7.351584 7.186709 6.846531 5.576387 5.579426 7.854153 3.853031 7.980573 6.349175 0.000000 7.422770 2.122687 2.411158 5.494695 5.067018 6.469828 5.617664 5.945073 6.304483 5.139656 5.185184 5.050637 4.016970 6.374891 4.716175 6.807462 6.104968 2.583391 1.103883 2.189583 6.742424 7.464515 6.724146 5.342399 6.950778 6.252839 5.731421 4.060882 5.605780 5.881435 5.265795 4.178466 4.290501 7.206035 4.381816 7.895822 6.791333 1.809802 0.000000 9.062114 3.443723 4.122535 6.906256 6.725326 8.072437 7.123831 6.824690 7.949804 7.063871 5.611796 6.652667 5.541199 7.915890 6.005383 8.216826 7.371603 4.207541 2.169852 1.105963 8.581260 8.899315 8.189230 6.547269 7.742670 7.074525 7.831923 6.099540 7.476982 5.891930 5.652659 4.672502 5.946554 8.781746 5.461717 9.278805 7.909146 2.534285 2.554939 0.000000 7.473912 2.805442 2.855935 5.443286 5.208960 6.557127 5.920200 5.233088 6.385024 6.097170 4.096322 5.224127 4.302393 6.494918 4.993408 6.943368 6.301862 3.055285 2.182782 1.102913 7.193867 7.314314 6.978836 5.439505 6.196382 5.363576 6.810480 5.217061 6.706810 4.352834 4.386210 3.090484 4.464722 7.282960 4.726604 8.001091 6.986704 3.110360 2.512819 1.788998 0.000000 8.489146 2.720913 3.997414 7.005132 6.228168 7.963375 7.569459 6.845446 7.525985 7.591006 5.800386 5.846999 4.633413 6.931027 4.807550 7.021479 6.076588 3.620883 2.184121 1.103616 8.584046 8.749962 8.652937 7.171467 7.849730 6.810738 8.197557 6.620996 8.216876 5.955734 6.168716 4.774664 5.671477 7.867075 4.195596 8.026174 6.505760 2.552726 3.106586 1.790065 1.795718 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3592778 0.2718635 0.1779542</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= 239 239 239 239 239 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="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= 13530 NPrTT= 68382 LenC2= 12089 LenP2D= 38033.</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= 244 RedAO= T EigKep= 6.22D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 239 239 239 239 239 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">-918.344699305438</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.493998363397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149299057959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.624009972137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130011608740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.883681411385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.740328560752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.724134585536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.840453174151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.781952834483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057818248947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.791394845921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009442011438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.791697925335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000303079414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.791709019140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011093805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.791718950440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009931300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.791736238500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017288060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.791736559574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000321074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.791736474337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000085237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.791736699916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000225578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.791736710499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.791736710891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.791736710905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.791736710930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-918.791736711</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">9.150388442683e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.351818986250e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.913805308237e+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=454274105.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200170 IEndB=      200170 NGot=   939524096 MDV=   492602932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602932 LenY=   492542955</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=  29890 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.42709663e-01 1.03786423e+00 -7.55411260e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011708742 -0.066774707 0.031318258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014915835 -0.010327031 0.001389174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057192634 0.034812739 0.001768004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016926113 0.006555966 0.008501215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008445675 0.009479313 -0.007341915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003122504 0.003990253 -0.001326670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003747010 -0.003314128 -0.010715845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012590825 -0.004507599 -0.000604966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015815310 0.057032939 -0.020387760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006784283 0.002020568 -0.005593675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000725678 -0.002015124 -0.004449665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015464469 0.006975287 0.003025477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002090674 -0.000514529 -0.000917123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016601828 -0.006775000 0.007415759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009355273 0.008327544 -0.006536935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009023201 -0.008494018 0.000974187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006556598 -0.009401735 0.002123069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041521030 -0.029923082 0.001084713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009029739 0.003454253 0.003666591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007390269 0.000621119 -0.008021942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000558563 -0.002150620 -0.005868245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002066257 -0.000838459 -0.003356093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003746717 -0.000887016 0.002567400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002101271 -0.001467063 0.006108210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002537578 0.001950615 0.002901649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000539788 0.005556380 -0.000227319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000193656 0.000564387 0.007307555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003347559 0.000474641 -0.000605829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002594339 0.007381946 0.000169962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004990937 -0.003759210 -0.003528919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002978301 0.004750036 -0.002172336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003197535 -0.001612621 0.001720334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001855576 -0.013428173 0.007135586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003936349 0.004327713 -0.002879767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002354171 -0.000315510 0.000934478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000674657 -0.002424145 0.001234409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005007617 -0.001938187 -0.000571634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002939621 0.006493289 -0.002864655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000539537 0.002142503 -0.001946304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001876724 0.005765992 -0.001898313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001668572 0.000810939 0.001510962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004411350 -0.002620468 -0.001041080</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066774707</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012680529</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812696762582</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812711909983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015147401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812711769870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000140112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812711995410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000225539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812712001680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812712006821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812712007177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812712007197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812712007216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-918.812712007</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.142674760313e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.359051006312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.917871516036e+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=454274105.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200170 IEndB=      200170 NGot=   939524096 MDV=   492602932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602932 LenY=   492542955</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=  29890 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="244">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                     <array dataType="xsd:string" dictRef="x:label" size="244">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="244">-18.807366 -18.764182 -18.735162 -14.026026 -13.995803 -10.034426 -9.998453 -9.964793 -9.960762 -9.929491 -9.928343 -9.922106 -9.921180 -9.914078 -9.913768 -9.907484 -9.900797 -9.897969 -9.881842 -9.881196 -1.009569 -0.946448 -0.931048 -0.859256 -0.838871 -0.778050 -0.716271 -0.695621 -0.688056 -0.685684 -0.667630 -0.622302 -0.606029 -0.573870 -0.567368 -0.562908 -0.520500 -0.515432 -0.504692 -0.476504 -0.465316 -0.444742 -0.431184 -0.429639 -0.422083 -0.413257 -0.407544 -0.399630 -0.391634 -0.388651 -0.384547 -0.379039 -0.372847 -0.368089 -0.353926 -0.349653 -0.342064 -0.338718 -0.332183 -0.328856 -0.325500 -0.318392 -0.314875 -0.313518 -0.309506 -0.297650 -0.294932 -0.290989 -0.269153 -0.258724 -0.236391 -0.233600 -0.203392 -0.199136 -0.169728 -0.088762 -0.049690 -0.001317 0.004217 0.047926 0.077706 0.079700 0.085750 0.094604 0.103322 0.106474 0.109880 0.115034 0.116892 0.121229 0.127643 0.133734 0.139594 0.144247 0.147430 0.152489 0.154689 0.158338 0.162308 0.165079 0.173952 0.179508 0.181271 0.185182 0.189656 0.193210 0.196834 0.201650 0.204402 0.209954 0.212302 0.214244 0.219626 0.232169 0.235730 0.246369 0.247672 0.262624 0.270230 0.271485 0.277122 0.279221 0.281418 0.291505 0.293011 0.300037 0.308119 0.310183 0.312671 0.315673 0.323715 0.331319 0.337379 0.340821 0.351095 0.358389 0.364004 0.369771 0.373065 0.378330 0.385664 0.395454 0.397040 0.403164 0.412227 0.418202 0.421201 0.424458 0.431971 0.450055 0.451821 0.464870 0.465914 0.482131 0.489562 0.497157 0.511683 0.512612 0.532755 0.543566 0.556371 0.586237 0.593393 0.618357 0.629071 0.657737 0.680635 0.687208 0.693926 0.713254 0.728255 0.740206 0.768895 0.775847 0.793966 0.812417 0.830345 0.836994 0.858266 0.876798 0.888137 0.896172 0.901398 0.916235 0.923876 0.946091 0.949177 0.956995 0.976161 0.984212 0.999332 1.018717 1.026066 1.027732 1.046761 1.054849 1.063576 1.072885 1.077365 1.085482 1.099838 1.104299 1.123311 1.128147 1.146735 1.149404 1.169768 1.193292 1.198508 1.226395 1.239267 1.251558 1.299359 1.310094 1.325497 1.359188 1.387416 1.415398 1.442427 1.499826 1.576711 1.723458 1.728733 1.803363 22.284941 22.433751 22.485845 22.507381 22.512247 22.559874 22.577869 22.603220 22.613124 22.625876 22.643931 22.656509 22.672787 22.696296 22.775174 31.533188 31.541549 41.516609 41.565846 41.576088</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="244">29.115723 29.116628 29.117269 22.043441 22.049564 15.956039 15.957484 15.956311 15.959693 15.953204 15.956071 15.959313 15.959283 15.955552 15.954218 15.955472 15.953777 15.956826 15.956952 15.956782 2.468823 2.454000 2.790605 2.066732 1.780843 1.590339 1.577278 1.598813 1.395711 1.594331 1.584495 1.591117 1.636615 1.519790 1.601962 1.381431 1.496931 1.510825 1.500912 1.526406 1.465840 1.277598 1.222628 1.450499 1.381953 1.462349 1.330003 1.243004 1.629795 1.143768 1.354974 1.335821 1.474031 1.226458 1.294978 1.483726 1.513281 1.336699 1.531330 1.273440 1.341442 1.264804 1.351066 1.275768 1.236109 1.321140 1.834060 1.199965 1.691409 2.248650 2.379141 1.368633 2.311092 1.613817 1.806903 1.866839 1.668834 2.005543 1.831539 2.200244 1.184022 1.270678 1.083752 1.064770 1.507748 1.223724 1.595208 1.818209 1.169293 1.301293 1.320310 1.265991 1.514311 1.223906 1.253181 1.118021 1.398274 1.195813 1.374401 1.218813 1.338483 1.146972 1.298379 1.236189 1.366972 1.368216 1.348098 1.415260 1.719880 1.432984 1.483280 1.556427 1.352368 1.426595 1.346060 1.332163 1.387471 1.597460 1.312526 1.450163 1.592021 1.340979 1.411503 1.751840 1.604740 1.755930 1.769158 1.561057 1.509088 1.621011 1.533517 1.416849 1.938664 2.087006 1.875169 1.921177 1.780904 1.936703 1.928884 2.098006 1.819974 1.944402 1.872552 2.088916 1.990224 2.058138 2.170407 1.960893 2.151932 2.141929 1.837864 2.174619 2.371186 1.953704 2.240771 1.929044 2.836060 2.131341 2.232580 1.936757 2.346218 2.021082 2.225529 3.007115 2.292447 2.146709 2.262746 2.359714 2.539046 2.629229 2.728817 2.424967 2.392757 2.610787 2.496483 2.695893 2.779249 2.517677 2.711517 2.908563 2.758335 2.815828 2.998082 2.913192 2.877967 2.881133 2.900810 2.911599 2.822599 2.848207 2.905170 2.923002 2.880350 2.861794 2.782369 2.724360 2.707827 2.619747 2.643779 2.592858 2.726768 2.628437 2.618670 2.658999 2.636907 2.705791 2.656796 3.136626 2.703327 2.893378 2.958923 2.838538 2.931288 2.888355 2.797575 2.932669 2.905913 2.940932 3.426189 3.586403 3.845792 5.092827 5.068470 5.311465 57.410311 57.406665 57.405962 57.405787 57.400872 57.410580 57.402618 57.395382 57.390720 57.388650 57.381686 57.385125 57.395668 57.398150 57.381571 80.072666 80.070986 105.847971 105.844205 105.839541</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.142674760313D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5171.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  3 11:49:26 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.216052 -0.282608 -0.277147 -0.134255 -0.466179 -0.503536 -0.314420 -0.328942 0.187044 -0.723533 -0.690487 0.343174 -0.009046 -0.340298 -0.301792 -0.229492 -0.254095 0.233682 -0.254518 -0.687090 0.230301 0.237068 0.190007 0.202890 0.194883 0.224157 0.208525 0.275763 0.216151 0.215594 0.210358 0.235581 0.396814 0.312854 0.274380 0.233505 0.234671 0.219941 0.226618 0.223481 0.254923 0.231127</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-10.03443 -9.99845 -9.96479 -9.96076 -9.92949 -9.92834 -9.92211 -9.92118 -9.91408 -9.91377 -9.90748 -9.90080 -9.89797 -9.88184 -9.88120 -1.00957 -0.94645 -0.93105 -0.85926 -0.83887 -0.77805 -0.71627 -0.69562 -0.68806 -0.68568 -0.66763 -0.62230 -0.60603 -0.57387 -0.56737 -0.56291 -0.52050 -0.51543 -0.50469 -0.47650 -0.46532 -0.44474 -0.43118 -0.42964 -0.42208 -0.41326 -0.40754 -0.39963 -0.39163 -0.38865 -0.38455 -0.37904 -0.37285 -0.36809 -0.35393 -0.34965 -0.34206 -0.33872 -0.33218 -0.32886 -0.32550 -0.31839 -0.31487 -0.31352 -0.30951 -0.29765 -0.29493 -0.29099 -0.26915 -0.25872 -0.23639 -0.23360 -0.20339 -0.19914 -0.16973</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.08876 -0.04969 -0.00132 0.00422 0.04793 0.07771 0.07970 0.08575 0.09460 0.10332 0.10647 0.10988 0.11503 0.11689 0.12123 0.12764 0.13373 0.13959 0.14425 0.14743 0.15249 0.15469 0.15834 0.16231 0.16508 0.17395 0.17951 0.18127 0.18518 0.18966 0.19321 0.19683 0.20165 0.20440 0.20995 0.21230 0.21424 0.21963 0.23217 0.23573 0.24637 0.24767 0.26262 0.27023 0.27149 0.27712 0.27922 0.28142 0.29151 0.29301 0.30004 0.30812 0.31018 0.31267 0.31567 0.32371 0.33132 0.33738 0.34082 0.35109 0.35839 0.36400 0.36977 0.37306 0.37833 0.38566 0.39545 0.39704 0.40316 0.41223 0.41820 0.42120 0.42446 0.43197 0.45005 0.45182 0.46487 0.46591 0.48213 0.48956 0.49716 0.51168 0.51261 0.53275 0.54357 0.55637 0.58624 0.59339 0.61836 0.62907 0.65774 0.68063 0.68721 0.69393 0.71325 0.72826 0.74021 0.76890 0.77585 0.79397 0.81242 0.83035 0.83699 0.85827 0.87680 0.88814 0.89617 0.90140 0.91624 0.92388 0.94609 0.94918 0.95700 0.97616 0.98421 0.99933 1.01872 1.02607 1.02773 1.04676 1.05485 1.06358 1.07288 1.07737 1.08548 1.09984 1.10430 1.12331 1.12815 1.14673 1.14940 1.16977 1.19329 1.19851 1.22639 1.23927 1.25156 1.29936 1.31009 1.32550 1.35919 1.38742 1.41540 1.44243 1.49983 1.57671 1.72346 1.72873 1.80336 22.28494 22.43375 22.48584 22.50738 22.51225 22.55987 22.57787 22.60322 22.61312 22.62588 22.64393 22.65651 22.67279 22.69630 22.77517 31.53319 31.54155 41.51661 41.56585 41.57609</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="244">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="244">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="244">-18.80737 -18.76418 -18.73516 -14.02603 -13.99580 -10.03443 -9.99845 -9.96479 -9.96076 -9.92949 -9.92834 -9.92211 -9.92118 -9.91408 -9.91377 -9.90748 -9.90080 -9.89797 -9.88184 -9.88120 -1.00957 -0.94645 -0.93105 -0.85926 -0.83887 -0.77805 -0.71627 -0.69562 -0.68806 -0.68568 -0.66763 -0.62230 -0.60603 -0.57387 -0.56737 -0.56291 -0.52050 -0.51543 -0.50469 -0.47650 -0.46532 -0.44474 -0.43118 -0.42964 -0.42208 -0.41326 -0.40754 -0.39963 -0.39163 -0.38865 -0.38455 -0.37904 -0.37285 -0.36809 -0.35393 -0.34965 -0.34206 -0.33872 -0.33218 -0.32886 -0.32550 -0.31839 -0.31487 -0.31352 -0.30951 -0.29765 -0.29493 -0.29099 -0.26915 -0.25872 -0.23639 -0.23360 -0.20339 -0.19914 -0.16973 -0.08876 -0.04969 -0.00132 0.00422 0.04793 0.07771 0.07970 0.08575 0.09460 0.10332 0.10647 0.10988 0.11503 0.11689 0.12123 0.12764 0.13373 0.13959 0.14425 0.14743 0.15249 0.15469 0.15834 0.16231 0.16508 0.17395 0.17951 0.18127 0.18518 0.18966 0.19321 0.19683 0.20165 0.20440 0.20995 0.21230 0.21424 0.21963 0.23217 0.23573 0.24637 0.24767 0.26262 0.27023 0.27149 0.27712 0.27922 0.28142 0.29151 0.29301 0.30004 0.30812 0.31018 0.31267 0.31567 0.32371 0.33132 0.33738 0.34082 0.35109 0.35839 0.36400 0.36977 0.37306 0.37833 0.38566 0.39545 0.39704 0.40316 0.41223 0.41820 0.42120 0.42446 0.43197 0.45005 0.45182 0.46487 0.46591 0.48213 0.48956 0.49716 0.51168 0.51261 0.53275 0.54357 0.55637 0.58624 0.59339 0.61836 0.62907 0.65774 0.68063 0.68721 0.69393 0.71325 0.72826 0.74021 0.76890 0.77585 0.79397 0.81242 0.83035 0.83699 0.85827 0.87680 0.88814 0.89617 0.90140 0.91624 0.92388 0.94609 0.94918 0.95700 0.97616 0.98421 0.99933 1.01872 1.02607 1.02773 1.04676 1.05485 1.06358 1.07288 1.07737 1.08548 1.09984 1.10430 1.12331 1.12815 1.14673 1.14940 1.16977 1.19329 1.19851 1.22639 1.23927 1.25156 1.29936 1.31009 1.32550 1.35919 1.38742 1.41540 1.44243 1.49983 1.57671 1.72346 1.72873 1.80336 22.28494 22.43375 22.48584 22.50738 22.51225 22.55987 22.57787 22.60322 22.61312 22.62588 22.64393 22.65651 22.67279 22.69630 22.77517 31.53319 31.54155 41.51661 41.56585 41.57609</array>
                        <matrix cols="244"
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.56687499e-01 1.13334724e+00 -1.12481476e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9066 2.8807 -2.8590</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1586</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.5462 -117.3730 -122.2526</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.6989 -1.4648 0.8832</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.1777 -1.6491 -6.5287 6.6989 -1.4648 0.8832</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-66.7061 14.4740 -145.9002 -57.5805 12.7700 -50.2149 -40.5100 24.1310 -49.0203 41.1040</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4128.5635 -2228.6562 -2068.0136 -282.7248 -248.3575 -297.3864 518.6395 -266.1959 611.0856 -1030.6549 -1062.9743 -703.5845 181.1850 -143.5197 -75.4251</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">-918.812712</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.833E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.995E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.0799416,-1.226037,-4.8539046,4.9804781,-1.0890745,0.6566084</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H22N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3566875 1.1333472 -1.1248148</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.94641798"
                        y3="-2.14650423"
                        z3="2.56393748">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000048053 0.000048606 -0.000011451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007319 -0.000021581 0.000008394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000441 0.000023092 -0.000009509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000040557 -0.000040118 -0.000073177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000052824 0.000066341 -0.000051230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000010254 -0.000030858 0.000033123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000024056 -0.000018046 -0.000000025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001327 0.000020678 0.000044040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000050627 -0.000059110 0.000009799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000011953 0.000001951 0.000026717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000022572 -0.000004212 0.000006051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000039312 0.000005088 0.000008200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004154 0.000018447 -0.000024752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010148 -0.000004930 0.000020927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003470 -0.000004042 0.000003020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000018020 -0.000005208 0.000001824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000015210 0.000008327 -0.000011275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000025120 -0.000009807 -0.000000288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000525 -0.000005984 -0.000003043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002303 0.000006457 0.000019397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000016043 -0.000005713 0.000010310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000043130 0.000006712 -0.000002548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006358 0.000004822 0.000000907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003693 0.000020722 0.000016665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010271 0.000008754 0.000003891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000011853 -0.000011984 0.000009442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000008528 0.000013059 -0.000003601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005651 0.000014213 -0.000003868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000012399 0.000003220 -0.000015403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008324 -0.000007796 0.000001531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003347 0.000011361 0.000000269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002411 0.000003977 0.000009947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004554 -0.000046057 0.000001123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000008029 -0.000006274 -0.000008018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000006495 0.000002690 -0.000004548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000004021 0.000000651 -0.000000218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002783 0.000003619 -0.000001264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001555 -0.000004025 -0.000006393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000005677 -0.000002221 0.000001863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000266 0.000000479 -0.000002948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000002497 -0.000000744 -0.000003659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000000463 -0.000004554 -0.000000220</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.6440435"
                        y3="1.07667244"
                        z3="-0.90713985"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.36995003"
                        y3="1.22642687"
                        z3="-0.44800373"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.90096827"
                        y3="0.68677221"
                        z3="0.4133616"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.69725321"
                        y3="-0.68416599"
                        z3="1.1706501"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.05768407"
                        y3="-0.19469046"
                        z3="1.58558442"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.41708712"
                        y3="2.06822044"
                        z3="0.60833308"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.34274794"
                        y3="0.02431362"
                        z3="-0.84710429"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.84633156"
                        y3="-1.12601692"
                        z3="1.81760859"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.51172304"
                        y3="2.91106015"
                        z3="1.52700776"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.77540236"
                        y3="0.68359999"
                        z3="-2.11852234"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.59533333"
                        y3="-1.24526302"
                        z3="1.20520528"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.67878543"
                        y3="-0.62160192"
                        z3="0.48452416"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.86438947"
                        y3="-2.43278962"
                        z3="1.94828243"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.97603843"
                        y3="-1.20508565"
                        z3="0.53265728"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.15785444"
                        y3="-2.98301478"
                        z3="1.97426462"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.22467006"
                        y3="-2.37531789"
                        z3="1.26719951"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.47180408"
                        y3="0.61447163"
                        z3="-0.30581073"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.52303956"
                        y3="2.30431202"
                        z3="-1.7501777"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.10579258"
                        y3="1.94455098"
                        z3="-3.17919002"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.16088695"
                        y3="0.41502441"
                        z3="2.50294098"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.95837257"
                        y3="-0.84653216"
                        z3="1.53944875"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.46392043"
                        y3="2.06019872"
                        z3="1.00078335"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.45483437"
                        y3="2.55166918"
                        z3="-0.38293197"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.45867975"
                        y3="-0.02713932"
                        z3="-0.90670877"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.98225391"
                        y3="-1.02130187"
                        z3="-0.80203526"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.44493914"
                        y3="2.48909944"
                        z3="2.54685705"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.49187922"
                        y3="2.95647626"
                        z3="1.10742384"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.90874683"
                        y3="3.93911064"
                        z3="1.61978884"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.00808942"
                        y3="0.05944826"
                        z3="-3.00087491"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.20500088"
                        y3="1.68500742"
                        z3="-2.30118383"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.68033941"
                        y3="0.78999932"
                        z3="-2.03093638"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.8506286"
                        y3="0.17262797"
                        z3="0.59214877"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.04173281"
                        y3="-2.89812911"
                        z3="2.49427872"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.7788381"
                        y3="-0.71285386"
                        z3="-0.02166783"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.33425212"
                        y3="-3.89632067"
                        z3="2.55377723"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.22919865"
                        y3="-2.80935896"
                        z3="1.29179572"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.53393182"
                        y3="2.74085632"
                        z3="-1.71215778"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.79402773"
                        y3="2.98595307"
                        z3="-1.27851682"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.11595372"
                        y3="2.85318548"
                        z3="-3.8096134"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.08587173"
                        y3="1.52517393"
                        z3="-3.19656204"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.80238045"
                        y3="1.21085567"
                        z3="-3.62012592"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.1720999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H22N2O3/c1-4-17(5-2)11-14(18)16-13-10-8-7-9-12(13)15(19)20-6-3/h7-10,16H,4-6,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,20,7,8,19,17,16,15,14,6,13,12,9,18,5,4,1,3,2/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42O1OO1NNCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s7;s8;s5;s12;s12;s13;s14;s15s16;s2s3s13;s2;s19;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s5;s14;s15;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000198582</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Nov-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(C15H22N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.94642"
                        y3="-2.1465"
                        z3="2.56394"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.64404"
                        y3="1.07667"
                        z3="-0.90714"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.36995"
                        y3="1.22643"
                        z3="-0.4480"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.90097"
                        y3="0.68677"
                        z3="0.41336"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.69725"
                        y3="-0.68417"
                        z3="1.17065"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.05768"
                        y3="-0.19469"
                        z3="1.58558"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.41709"
                        y3="2.06822"
                        z3="0.60833"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.34275"
                        y3="0.02431"
                        z3="-0.8471"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.84633"
                        y3="-1.12602"
                        z3="1.81761"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.51172"
                        y3="2.91106"
                        z3="1.52701"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7754"
                        y3="0.6836"
                        z3="-2.11852"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.59533"
                        y3="-1.24526"
                        z3="1.20521"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.67879"
                        y3="-0.6216"
                        z3="0.48452"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.86439"
                        y3="-2.43279"
                        z3="1.94828"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.97604"
                        y3="-1.20509"
                        z3="0.53266"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.15785"
                        y3="-2.98302"
                        z3="1.97427"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.22467"
                        y3="-2.37532"
                        z3="1.2672"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.4718"
                        y3="0.61447"
                        z3="-0.30581"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.52304"
                        y3="2.30431"
                        z3="-1.75018"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.10579"
                        y3="1.94455"
                        z3="-3.17919"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.16089"
                        y3="0.41502"
                        z3="2.50294"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.95837"
                        y3="-0.84653"
                        z3="1.53945"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.46392"
                        y3="2.0602"
                        z3="1.00078"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.45483"
                        y3="2.55167"
                        z3="-0.38293"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.45868"
                        y3="-0.02714"
                        z3="-0.90671"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.98225"
                        y3="-1.0213"
                        z3="-0.80204"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.44494"
                        y3="2.4891"
                        z3="2.54686"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.49188"
                        y3="2.95648"
                        z3="1.10742"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.90875"
                        y3="3.93911"
                        z3="1.61979"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.00809"
                        y3="0.05945"
                        z3="-3.00088"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.2050"
                        y3="1.68501"
                        z3="-2.30118"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.68034"
                        y3="0.7900"
                        z3="-2.03094"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.85063"
                        y3="0.17263"
                        z3="0.59215"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.04173"
                        y3="-2.89813"
                        z3="2.49428"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.77884"
                        y3="-0.71285"
                        z3="-0.02167"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.33425"
                        y3="-3.89632"
                        z3="2.55378"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.2292"
                        y3="-2.80936"
                        z3="1.2918"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.53393"
                        y3="2.74086"
                        z3="-1.71216"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.79403"
                        y3="2.98595"
                        z3="-1.27852"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.11595"
                        y3="2.85319"
                        z3="-3.80961"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.08587"
                        y3="1.52517"
                        z3="-3.19656"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.80238"
                        y3="1.21086"
                        z3="-3.62013"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <formula concise="C 15 H 22 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.1720999999999</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/C15H22N2O3/c1-4-17(5-2)11-14(18)16-13-10-8-7-9-12(13)15(19)20-6-3/h7-10,16H,4-6,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,20,7,8,19,17,16,15,14,6,13,12,9,18,5,4,1,3,2/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42O1OO1NNCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s7;s8;s5;s12;s12;s13;s14;s15s16;s2s3s13;s2;s19;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s5;s14;s15;s16;s17;s19;s19;s20;s20;s20;/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-2583.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=000198582-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">000198582</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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000115 0.000042 0.118308 0.026687</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.458051e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1608.0993326421</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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="1.946418"
                                 y3="-2.146504"
                                 z3="2.563937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.644044"
                                 y3="1.076672"
                                 z3="-0.90714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.36995"
                                 y3="1.226427"
                                 z3="-0.448004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.900968"
                                 y3="0.686772"
                                 z3="0.413362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.697253"
                                 y3="-0.684166"
                                 z3="1.17065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.057684"
                                 y3="-0.19469"
                                 z3="1.585584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.417087"
                                 y3="2.06822"
                                 z3="0.608333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.342748"
                                 y3="0.024314"
                                 z3="-0.847104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.846332"
                                 y3="-1.126017"
                                 z3="1.817609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.511723"
                                 y3="2.91106"
                                 z3="1.527008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.775402"
                                 y3="0.6836"
                                 z3="-2.118522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.595333"
                                 y3="-1.245263"
                                 z3="1.205205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.678785"
                                 y3="-0.621602"
                                 z3="0.484524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.864389"
                                 y3="-2.43279"
                                 z3="1.948282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.976038"
                                 y3="-1.205086"
                                 z3="0.532657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.157854"
                                 y3="-2.983015"
                                 z3="1.974265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.22467"
                                 y3="-2.375318"
                                 z3="1.2672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.471804"
                                 y3="0.614472"
                                 z3="-0.305811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.52304"
                                 y3="2.304312"
                                 z3="-1.750178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.105793"
                                 y3="1.944551"
                                 z3="-3.17919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.160887"
                                 y3="0.415024"
                                 z3="2.502941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.958373"
                                 y3="-0.846532"
                                 z3="1.539449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.46392"
                                 y3="2.060199"
                                 z3="1.000783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.454834"
                                 y3="2.551669"
                                 z3="-0.382932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.45868"
                                 y3="-0.027139"
                                 z3="-0.906709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.982254"
                                 y3="-1.021302"
                                 z3="-0.802035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.444939"
                                 y3="2.489099"
                                 z3="2.546857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.491879"
                                 y3="2.956476"
                                 z3="1.107424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.908747"
                                 y3="3.939111"
                                 z3="1.619789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.008089"
                                 y3="0.059448"
                                 z3="-3.000875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.205001"
                                 y3="1.685007"
                                 z3="-2.301184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.680339"
                                 y3="0.789999"
                                 z3="-2.030936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.850629"
                                 y3="0.172628"
                                 z3="0.592149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.041733"
                                 y3="-2.898129"
                                 z3="2.494279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.778838"
                                 y3="-0.712854"
                                 z3="-0.021668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.334252"
                                 y3="-3.896321"
                                 z3="2.553777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.229199"
                                 y3="-2.809359"
                                 z3="1.291796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.533932"
                                 y3="2.740856"
                                 z3="-1.712158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.794028"
                                 y3="2.985953"
                                 z3="-1.278517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.115954"
                                 y3="2.853185"
                                 z3="-3.809613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.085872"
                                 y3="1.525174"
                                 z3="-3.196562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.80238"
                                 y3="1.210856"
                                 z3="-3.620126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 22 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.1720999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22N2O3/c1-4-17(5-2)11-14(18)16-13-10-8-7-9-12(13)15(19)20-6-3/h7-10,16H,4-6,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,20,7,8,19,17,16,15,14,6,13,12,9,18,5,4,1,3,2/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42O1OO1NNCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s7;s8;s5;s12;s12;s13;s14;s15s16;s2s3s13;s2;s19;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s5;s14;s15;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.184121 1.103615 8.584046 8.749962 8.652936 7.171466 7.849730 6.810738 8.197557 6.620995 8.216876 5.955734 6.168716 4.774664 5.671477 7.867076 4.195597 8.026175 6.505760 2.552726 3.106586 1.790064 1.795718 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H22N2O3</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="1.400847"
                                 y3="-3.329576"
                                 z3="-0.157817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.622522"
                                 y3="1.864155"
                                 z3="0.431453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.342892"
                                 y3="1.415592"
                                 z3="0.348899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.779665"
                                 y3="0.085137"
                                 z3="-0.111109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.399505"
                                 y3="-1.186502"
                                 z3="0.053466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.837414"
                                 y3="-1.367422"
                                 z3="0.138642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.618448"
                                 y3="0.901598"
                                 z3="0.806838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.934529"
                                 y3="0.410069"
                                 z3="-1.557909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.47041"
                                 y3="-2.070769"
                                 z3="-0.020048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.024403"
                                 y3="0.989719"
                                 z3="2.225772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.418307"
                                 y3="1.812777"
                                 z3="-1.930695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.978831"
                                 y3="-1.47798"
                                 z3="0.008351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.950954"
                                 y3="-0.418641"
                                 z3="0.130738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.444842"
                                 y3="-2.81608"
                                 z3="-0.156261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.337723"
                                 y3="-0.735096"
                                 z3="0.082114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.822314"
                                 y3="-3.093746"
                                 z3="-0.200404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.780753"
                                 y3="-2.057046"
                                 z3="-0.082163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.538228"
                                 y3="0.993516"
                                 z3="0.30629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.299963"
                                 y3="3.315215"
                                 z3="0.582566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.114487"
                                 y3="3.977163"
                                 z3="-0.786017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.165497"
                                 y3="-1.557119"
                                 z3="1.178028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.553663"
                                 y3="-1.907645"
                                 z3="-0.519701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.667061"
                                 y3="0.516388"
                                 z3="0.85115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.673635"
                                 y3="1.921022"
                                 z3="0.387929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.997269"
                                 y3="0.292243"
                                 z3="-1.886854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.347038"
                                 y3="-0.341765"
                                 z3="-2.119069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.958081"
                                 y3="-0.001227"
                                 z3="2.711807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.008037"
                                 y3="1.417592"
                                 z3="2.179735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.656196"
                                 y3="1.631378"
                                 z3="2.867829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.415347"
                                 y3="1.931881"
                                 z3="-3.029813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.049442"
                                 y3="2.618257"
                                 z3="-1.514032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.391169"
                                 y3="1.94933"
                                 z3="-1.55057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.692282"
                                 y3="-0.187933"
                                 z3="0.150549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.704927"
                                 y3="-3.613643"
                                 z3="-0.244772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.052959"
                                 y3="0.085518"
                                 z3="0.177439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.150403"
                                 y3="-4.1316"
                                 z3="-0.328053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.851668"
                                 y3="-2.280572"
                                 z3="-0.11757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.173648"
                                 y3="3.716317"
                                 z3="1.120813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.391429"
                                 y3="3.4122"
                                 z3="1.202016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.972893"
                                 y3="5.066331"
                                 z3="-0.656333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.226126"
                                 y3="3.573569"
                                 z3="-1.300161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.000814"
                                 y3="3.817988"
                                 z3="-1.424025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 22 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.1720999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22N2O3/c1-4-17(5-2)11-14(18)16-13-10-8-7-9-12(13)15(19)20-6-3/h7-10,16H,4-6,11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,20,7,8,19,17,16,15,14,6,13,12,9,18,5,4,1,3,2/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42O1OO1NNCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s7;s8;s5;s12;s12;s13;s14;s15s16;s2s3s13;s2;s19;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s5;s14;s15;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3592778 0.2718635 0.1779542</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= 13530 NPrTT= 68382 LenC2= 12089 LenP2D= 38033.</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= 244 RedAO= T EigKep= 6.22D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 239 239 239 239 239 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">-918.367865095446</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.504288726974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136423631528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.596374975058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092086248084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.989230952758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.607144022300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.766068000628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.776837047871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.807025417787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040957417158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812069344839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005043927053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812787366097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000718021258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812811526941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024160844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812817906608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006379667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812731678295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000086228313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812731885076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812731902862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812732005305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812732033893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812732034451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812732034565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812732034592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.812732034589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-918.812732035</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.142674450400e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.359051265841e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.917871756124e+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=454274513.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200578 IEndB=      200578 NGot=   939524096 MDV=   492602524</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602524 LenY=   492542547</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=  29890 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= 939523428 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=454086213.</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= 29890 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= 1.27D-14 1.00D-09 XBig12= 4.64D+02 1.05D+01.</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= 1.27D-14 1.00D-09 XBig12= 1.72D+02 2.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 5.54D-01 5.77D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.71D-04 9.17D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.70D-08 1.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.41D-12 1.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 5.49D-16 1.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 585 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 197.46 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">238.879 2.473 228.168 1.641 6.496 125.323</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">432.865 -9.529 419.193 1.890 25.481 189.702</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">PT3929S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  3 12:05:56 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.80736 -18.76417 -18.73516 -14.02602 -13.99582 -10.03442 -9.99846 -9.96479 -9.96076 -9.92948 -9.92834 -9.92211 -9.92119 -9.91408 -9.91376 -9.90749 -9.90080 -9.89796 -9.88185 -9.88119 -1.00956 -0.94645 -0.93104 -0.85925 -0.83887 -0.77805 -0.71627 -0.69562 -0.68806 -0.68568 -0.66763 -0.62230 -0.60603 -0.57387 -0.56737 -0.56291 -0.52050 -0.51543 -0.50469 -0.47650 -0.46531 -0.44475 -0.43118 -0.42964 -0.42208 -0.41325 -0.40754 -0.39963 -0.39163 -0.38865 -0.38455 -0.37904 -0.37285 -0.36809 -0.35392 -0.34965 -0.34206 -0.33872 -0.33218 -0.32886 -0.32550 -0.31839 -0.31487 -0.31352 -0.30950 -0.29765 -0.29493 -0.29099 -0.26915 -0.25872 -0.23638 -0.23360 -0.20339 -0.19914 -0.16974</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.08876 -0.04969 -0.00131 0.00421 0.04793 0.07771 0.07970 0.08575 0.09460 0.10333 0.10647 0.10989 0.11503 0.11689 0.12123 0.12764 0.13374 0.13960 0.14425 0.14743 0.15250 0.15469 0.15834 0.16231 0.16509 0.17395 0.17951 0.18127 0.18518 0.18966 0.19321 0.19683 0.20165 0.20440 0.20996 0.21231 0.21424 0.21964 0.23218 0.23569 0.24636 0.24771 0.26264 0.27023 0.27150 0.27713 0.27925 0.28142 0.29151 0.29301 0.30004 0.30812 0.31018 0.31267 0.31568 0.32371 0.33133 0.33739 0.34084 0.35111 0.35837 0.36402 0.36976 0.37305 0.37835 0.38567 0.39543 0.39708 0.40320 0.41221 0.41820 0.42120 0.42446 0.43197 0.45005 0.45181 0.46491 0.46591 0.48213 0.48957 0.49715 0.51169 0.51261 0.53276 0.54356 0.55636 0.58624 0.59339 0.61835 0.62908 0.65772 0.68064 0.68721 0.69391 0.71325 0.72826 0.74019 0.76887 0.77585 0.79392 0.81238 0.83035 0.83697 0.85828 0.87680 0.88813 0.89616 0.90140 0.91625 0.92388 0.94606 0.94917 0.95700 0.97616 0.98420 0.99931 1.01870 1.02610 1.02770 1.04676 1.05484 1.06358 1.07289 1.07738 1.08549 1.09984 1.10430 1.12332 1.12816 1.14674 1.14940 1.16979 1.19336 1.19850 1.22640 1.23928 1.25156 1.29936 1.31011 1.32550 1.35919 1.38742 1.41542 1.44241 1.49986 1.57671 1.72345 1.72874 1.80341 22.28495 22.43375 22.48586 22.50738 22.51224 22.55987 22.57787 22.60323 22.61314 22.62588 22.64392 22.65651 22.67279 22.69630 22.77518 31.53319 31.54153 41.51661 41.56585 41.57610</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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.255363 -0.286474 -0.312019 -0.160572 -0.469586 -0.478264 -0.307415 -0.321943 0.151656 -0.680923 -0.695883 0.338682 0.034482 -0.345714 -0.310950 -0.222372 -0.250382 0.219220 -0.256698 -0.664213 0.242474 0.237021 0.191562 0.207856 0.193813 0.220762 0.207658 0.246509 0.208962 0.212352 0.205622 0.254846 0.443708 0.314811 0.272974 0.231299 0.231974 0.223688 0.233273 0.218091 0.246381 0.229095</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.255363 -0.286474 -0.312019 -0.160572 -0.025878 0.001232 0.092003 0.092632 0.151656 -0.017794 -0.023063 0.338682 0.034482 -0.030903 -0.037976 0.008927 -0.018407 0.219220 0.200263 0.029354</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">-1.88398702e-01 1.62510611e+00 -7.08980987e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.38878917e+02 2.47318196e+00 2.28167528e+02 1.64127084e+00 6.49632216e+00 1.25323391e+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">-7.1842 -0.0007 -0.0003 0.0004 3.5621 7.7791 18.3978 24.3834 36.2024</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">17.9127 23.6527 35.8945 57.5301 61.5179 78.1549 80.5222 88.9174 98.9223 111.9318 128.2654 162.3143 185.4894 206.3448 229.3409 233.3712 261.7878 273.6008 283.3637 294.7790 317.9800 331.9834 379.2932 405.2511 411.0970 441.6662 447.6439 486.9923 506.1374 527.4499 537.4914 585.4591 644.0720 681.5422 682.3030 753.5790 758.1177 764.9451 788.0092 798.6567 806.7235 815.6128 834.0861 853.7950 900.1815 905.4287 933.4718 981.9342 987.6067 997.4203 999.2172 1011.2694 1017.3880 1043.1677 1050.6523 1070.8882 1081.5856 1094.2088 1095.2769 1117.9336 1128.8521 1154.0533 1164.9323 1172.3609 1183.7699 1208.1038 1228.2784 1255.6534 1257.1463 1279.1211 1283.3894 1290.9602 1299.2150 1336.4579 1355.1663 1364.9925 1371.6834 1381.5274 1390.0405 1390.2771 1396.0468 1435.4065 1444.5248 1449.1783 1455.7333 1463.7541 1469.6859 1473.5315 1474.9734 1480.2943 1483.9378 1489.0497 1496.3179 1504.4872 1569.2040 1579.7520 1613.6191 1620.9951 2870.4299 2879.7911 2935.2805 2981.9664 2986.5824 2992.3100 3016.0732 3030.7141 3036.8910 3050.5769 3074.5644 3078.2592 3087.9898 3092.2887 3095.1215 3096.3204 3118.3310 3134.8344 3156.7566 3173.6594 3182.0867 3186.5927</array>
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                        x3="-1.794028"
                        y3="2.985953"
                        z3="-1.278517"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.115954"
                        y3="2.853185"
                        z3="-3.809613"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.085872"
                        y3="1.525174"
                        z3="-3.196562"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.80238"
                        y3="1.210856"
                        z3="-3.620126"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.1720999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H22N2O3/c1-4-17(5-2)11-14(18)16-13-10-8-7-9-12(13)15(19)20-6-3/h7-10,16H,4-6,11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,20,7,8,19,17,16,15,14,6,13,12,9,18,5,4,1,3,2/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:42O1OO1NNCCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s5s6;s7;s8;s5;s12;s12;s13;s14;s15s16;s2s3s13;s2;s19;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s5;s14;s15;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
